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Electronic and optical properties of Sillicon and titanium Nanowires

Ab- intio study Project Report By FlorinaRegius SRM UNIVERSITY

Under the guidance of Dr.AnuragSrivastav

Computational Nano Science and Technology Lab CNTL ABV- Indian Institue of Information Technology and Management , Gwalior

Acknowledgement
I would like to take this opportunity to express my sincere thanks to Dr.AnuragSrivastav for his valuable guidance and support through out my project. I have been benefitted a lot from his erudite Academic levels and conscientious Research Institute. I would like to extend my gratitude to Sumit Jain for his dynamic guidance , sharing valuable experiences , discussions , opinions and also giving valuable reviews to my project and study. I additionaly thank Mr.Vikas for all his help . I am also grateful to my parents . Without their support and encouragement , I would have not able to come so far. I also acknowledge the ABV Indian Institue of Information Technology and Management , Gwalior for the Infrastructural support provided to the project work .

FlorinaRegius Date:

Declaration
I hereby declare that the work which is being presented in this report entitled Electronic and optical properties of Sillicon and titanium Nanowires : Ab initio study is an authentic record of my own work carried out under the guidance of Dr.AnuragSrivastava , Computational Nano Science and technology Lab (CNTL) ,ABVIIITM, Gwalior. I further declare that the matter embodied in this report has not been submitted by me as a whole or in part at any other Institution /University.

FlorinaRegius (Btech 4 sem nanotech) Registration Number = 1231210022 SRM university

ATAL BIHARI VAJPAYEE Indian Institue of Information Technology and Management , Gwalior
Certificate This is to certify that Miss. FlorinaRegius , a student of Btech (Nanotech ) from SRM UNIVERSITY , Chennai , Registration Number 1231210022 has successfully completed her winter training /project on the topic Electronic and Optical properties of Sillicon and titanium nanowire : Ab initio study under the guidance of my supervision from 1/12/13 to 25/12/13 . During her stay , I personally found her very sincere , dedicated and always keen to learn newer things , this qualities may lead to build her career as a great researcher.

The declaration made by Miss. FlorinaRegius in her report is correct to the best of my knowledge and the report is bonafide work done by her at the Computational Nano Science and Technology lab (CNTL) , ABV Indian Institue Of Information Technology and Management , Gwalior . I wish her success in all her endeavours.

Dr.AnuragSrivastava Computational Nanosicence and technology Lab (CNTL) ABV- Indian Institute of Information Technology and Management Gwalior - 474010

Introduction

Sillicon Nanowire Silicon nanowires can enhance broadband optical absorption and reduce radial carrier collection distances in solar cell devices. Arrays of disordered nanowires grown by vapor-liquid-solid method are attractive because they can be grown on low-cost substrates such as glass, and are large area compatible. Here, we experimentally demonstrate that an array of disordered silicon nanowires surrounded by a thin transparent conductive oxide has both low diffuse and specular reflection with total values as low as < 4% over a broad wavelength range of 400 nm < < 650 nm. These anti-reflective properties together with enhanced infrared absorption in the core-shell nanowire facilitates enhancement in external quantum efficiency using two different active shell materials: amorphous silicon and nanocrystalline silicon. As a result, the core-shell nanowire device exhibits a short-circuit current enhancement of 15% with an amorphous Si shell and 26% with a nanocrystalline Si shell compared to their corresponding planar devices. Titanium Nanowire The structures of free-standing titanium nanowires are studied by using a genetic algorithm with a tight-binding potential. Helical multi-walled cylindrical structures are obtained and pentagonal packing is found for these thin wires with diameters from 0.747 to 1.773 nm. The angular correlation functions and vibrational properties of nanowires are discussed. We have further calculated the electronic structures of the titanium nanowires with the plane-wave pseudopotential method. Bulk-like continuous electronic bands are found in the Ti wires thicker than 1 nm. The vibrational and electronic properties of titanium nanowire are significantly dependent on the multi-walled structure of the nanowire. The thermal stability and melting behavior of ultrathin titanium nanowires with multi-shell cylindrical structures are studied using molecular dynamic simulation. The melting temperatures of titanium nanowires show remarkable dependence on wire sizes and structures. For the nanowire thinner than 1.2 nm, there is no clear characteristic of first-order phase transition during the melting, implying a coexistence of solid and liquid phases due to finite size effect. An interesting structural transformation from helical multi-shell cylindrical

Literature Survey 1.1: Sillicon Nanowire It is well-known that one-dimensional nanostructures reduce pulverization of silicon (Si)-based anode materials during Li ion cycling because they allow lateral relaxation. However, even with improved designs, Si nanowire-based structures still exhibit limited cycling stability for extended numbers of cycles, with the specific capacity retention with cycling not showing significant improvements over commercial carbon-based anode materials. We have found that one important reason for the lack of long cycling stability can be the presence of milli- and microscale Si islands which typically form under nanowire arrays during their growth. Stress buildup in these Si island underlayers with cycling results in cracking, and the loss of specific capacity for Si nanowire anodes, due to progressive loss of contact with current collectors. We show that the formation of these parasitic Si islands for Si nanowires grown directly on metal current collectors can be avoided by growth through anodized aluminum oxide templates containing a high density of sub-100 nm nanopores. Using this template approach we demonstrate significantly enhanced cycling stability Sinanowire-based lithium-ion battery anodes, with retentions of more than 1000 mAh/g discharge capacity over 1100 cycles. Silicon nanowires can enhance broadband optical absorption and reduce radial carrier collection distances in solar cell devices. Arrays of disordered nanowires grown by vapor-liquid-solid method are attractive because they can be grown on low-cost substrates such as glass, and are large area compatible. Here, we experimentally demonstrate that an array of disordered silicon nanowires surrounded by a thin transparent conductive oxide has both low diffuse and specular reflection with total values as low as < 4% over a broad wavelength range of 400 nm < < 650 nm. These anti-reflective properties together with enhanced infrared absorption in the core-shell nanowire facilitates enhancement in external quantum efficiency using two different active shell materials: amorphous silicon and nanocrystalline silicon. As a result, the core-shell nanowire device exhibits a short-circuit current enhancement of 15% with an amorphous Si shell and 26% with a nanocrystalline Si shell compared to their corresponding planar devices.

The fiftieth anniversary of silicon-wire research was recently commemorated, a good occasion to take a look back and attempt to review and discuss some of the essential aspects of silicon-wire growth, of the growth thermodynamics, and of the electrical properties of silicon nanowires. The statement of a fiftieth anniversary refers to the publication of Treuting and Arnold of 1957,[1] which, to the best of our knowledge, represents the first publication on Si wire growth. Therein, the authors report on the successful synthesis of silicon whiskers with h111i orientation. At these times, the term whisker was most commonly used in reference to grown filamentary silicon crystals, often times still having macroscopic dimensions (see, e.g., the impressively large wires shown in[2]). In addition to the terms whisker or wire, nanorod is also sometimes used.[3,4]Throughout this work, the traditional name whisker will not be used, even when referring to the works of old times. Instead, we will use the term silicon wire for filamentary crystals of diameters larger than about hundred nanometers. The term nanowire will be employed in reference to wires of diameters smaller than about hundred nanometers. When general aspects not restricted to a certain size range are discussed, we will use the more general term wire. We will try to stick to this convention, albeit not with uttermost strictness. Going back to the 1960s, only seven years after the work of Treuting and Arnold was published[1] did research on silicon wires start to really gain momentum, a process clearly catalyzed by the pioneering work of Wagner and Ellis.[5] In this paper, they claimed their famous vaporliquidsolid (VLS) mechanism of single-crystal growth, which set the basis for a new research field and which until today represents the mostcommon way to synthesize silicon wires. As shown in Figure 1, research on silicon wires basically started with the publication of Wagner and Ellis, flourished for about 10 years, and then ebbed away. Nevertheless, this time was sufficient for the discovery of many of the fundamental aspects of VLS silicon-wire growth.[6]The second phase in silicon-wire research started in the mid1990s, when advances in microelectronics triggered a renewedinterest in siliconnow nanowireresearch. Morales and Lieber[7] managed to synthesize nanowires of truly nanoscopicdimensions and introduced laser ablation as a new method forand its implications for the silicon-nanowire growth velocity. Last, we will turn our attention to the electrical properties of silicon nanowires and discuss the different doping methods. Then, three effects essential for the conductivity of a silicon nanowire are treated. These are the diameter dependence of the dopant ionization efficiency, the influence of surface traps on the charge-carrier density, also causing a diameter dependence, and the charge-carrier mobility in silicon nanowires.

1.2 Titaniun Nanowire The structures of free-standing titanium nanowires are studied by using a genetic algorithm with a tight-binding potential. Helical multi-walled cylindrical structures are obtained and pentagonal packing is found for these thin wires with diameters from 0.747 to 1.773 nm. The angular correlation functions and vibrational properties of nanowires are discussed. We have further calculated the electronic structures of the titanium nanowires with the plane-wave pseudopotential method. Bulk-like continuous electronic bands are found in the Ti wires thicker than 1 nm. The vibrational and electronic properties of titanium nanowire are significantly dependent on the multi-walled structure of the nanowire One-dimensional single crystal nanostructures have garnered much attention, from their low-dimensional physics to their technological uses, due to their unique properties and potential applications, from sensors to interconnects. There is an increasing interest in metallic titanium nanowires, yet their single crystal form has not been actualized. Vaporliquidsolid (VLS) and templateassisted top-down methods are common means for nanowire synthesis; however, each has limitations with respect to nanowire composition and crystallinity. Here we show a simple electrochemical method to generate single crystal titanium nanowires on monocrystallineNiTi substrates. This work is a significant advance in addressing the challenge of growing single crystal titanium nanowires, which had been precluded by titanium's reactivity. Nanowires grew non-parallel to the surface and in a periodic arrangement along specific substrate directions; this behavior is attributed to a defect-driven mechanism. This synthesis technique ushers in new and rapid routes for single crystal metallic nanostructures, which have considerable implications for nanoscale electronics.A fluorescent erbium/ytterbium co-doped fluoride nanocrystal glued at the end of a sharp atomic force microscope tungsten tip was used as a nanoscale thermometer. The thermally induced fluorescence quenching enabled observation of the heating and measurement of the temperature distribution in a Joule-heated 80 nm wide and 2 m long titanium nanowire fabricated on an oxidized silicon substrate. The measurements have been carried out in an alternating heating mode by applying a modulated current on the device at low frequency. The heating is found to be inhomogeneous along the wire, and the temperature in its center increases quadratically with the applied current. Heat appears to be confined mainly along the wire, with weak

lateral diffusion along the substrate and in the lateral metallic pads. The lateral resolution of this thermal measurement technique is better than 250 nm. It could also be used to study thermally induced defects in nanodevices. The structures of free-standing titanium nanowires are studied by using a genetic algorithm with a tight-binding potential. Helical multi-walled cylindrical structures are obtained and pentagonal packing is found for these thin wires with diameters from 0.747 to 1.773 nm. The angular correlation functions and vibrational properties of nanowires are discussed. We have further calculated the electronic structures of the titanium nanowires with the plane-wave pseudopotential method. Bulk-like continuous electronic bands are found in the Ti wires thicker than 1 nm. The vibrational and electronic properties of titanium nanowire are significantly dependent on the multi-walled structure of the nanowire. The thermal stability and melting behavior of ultrathin titanium nanowires with multi-shell cylindrical structures are studied using molecular dynamic simulation. The melting temperatures of titanium nanowires show remarkable dependence on wire sizes and structures. For the nanowire thinner than 1.2 nm, there is no clear characteristic of first-order phase transition during the melting, implying a coexistence of solid and liquid phases due to finite size effect. An interesting structural transformation from helical multi-shell cylindrical to bulklike rectangular is observed in the melting process of a thicker hexagonal nanowire with 1.7 nm diameter.

Computational Method
The purpose of this tutorial is to show how to set up and perform calculations for a device based on a silicon nanowire. You will define the structure of a H-passivated silicon nanowire along the (100) direction, and set up a field-effect transistor (FET) structure with a cylindrical wrap-around gate. Note We will primarily use the graphical user interface Virtual NanoLab (VNL) for setting up and analyzing the results. To familiarize yourself with VNL, it is recommended to go through the VNL Tutorial. The underlying calculation engines for this tutorial are ATK-DFT and ATK-SE. A complete description of all the parameters, and in many cases a longer discussion about their physical relevance, can be found in the ATK Reference Manual. In order to run this tutorial, you must have a license for both ATK-SE and ATK-DFT. If you do not have one, you may obtain a time-limited demo license by contacting QuantumWise via our website.

Setting up the Si (100) nanowire geometry Start VNL and create a new project and give it a name then click Open. Next launch the Builder via the icon on the toolbar.

In the builder, click Add From Database.... Type silicon fcc in the search field to locate the diamond phase of silicon. Click the icon in the lower right-hand corner of the Database window to add the structure to the Stash in the Builder.

Next unfold the Builders panel bar in the right-hand column of the Builder and open the Surface (Cleave)... tool. In the surface cleave tool,

Keep the default (100) cleave direction, and press Next >. Keep the default surface lattice, and press Next >. Keep the default supercell, this will ensure that the wire direction is perpendicular to the surface, and press Next >. Press the Finish button to add the cleaved structure to the Stash.

Next open Bulk Tools Repeat and enter A=2, B=2, C=1, and press Apply. Press Ctrl+R to reset the view in the Builder. To finalize the setup perform the following steps:

Open Bulk Tools Lattice Parameters and set the length of the A and B vectors to 20 . Open Coordinate Tools Center and center the structure in all directions. Click the H-passivator in the left-hand tool bar to passivate the structure.

Defining and running the calculation In the following you will relax the geometry using DFT-GGA, and calculate the band structure of the nanowire with 3 different models, DFT-GGA, DFT-MetaGGA, and the Extended Hckel model. Note The Meta-GGA and the Extended Hckel models cannot be used for relaxation. For this purpose:

Add a New Calculator. Add Optimization/OptimizeGeometry Add Analysis/Bandstructure. Add a New Calculator. Add Analysis/Bandstructure. Add a New Calculator. Add Analysis/Bandstructure. Set the output file to si_100_nanowire.nc

You should now have the following setting. Open the first New Calculator block, and make the following settings:

Set the k-point sampling to: 1, 1, 11. Change the exchange-correlation potential to GGA.

Open the second New Calculator block, and make the following settings:

Set the k-point sampling to: 1, 1, 11. Change the exchange-correlation potential to MGGA.

Open the last New Calculator block, and make the following settings:

Select the "ATK-SE: Extended Hckel" calculator.

Uncheck No SCF iteration to make the calculation selfconsistent. Set the k-point sampling to: 1, 1, 11. Increase the Density mesh cut-off to 20 Hartree.

Electronic structure and optical properties of silicon Table of Contents


Setting up the calculation Running and analyzing the calculation o DOS of silicon o Optical spectrum

Setting up the calculation Start VNL, create a new project and give it a name, then select it and click Open. Launch the Builder by pressing the icon on the toolbar.

In the builder, click Add From Database.... Type silicon in the search field, and select the silicon standard phase in the list of matches. Information about the lattice, including its symmetries (e.g. that the selected crystal is face centered cubic), can be seen in the lower panel. Double-click the line to add the structure to the Stash, or click the hand corner. icon in the lower right-

Now send the structure to the Script Generator by clicking the "Send To" icon in the lower right-hand corner of the window, and select Script Generator (the default choice, highlighted in bold) from the pop-up menu. In the Script Generator,

Add a New Calculator. Add a Analysis>Bandstructure. Add a Analysis>DensityOfStates. Add a Analysis>OpticalSpectrum. Change the output filename to si.nc

The next step is to adjust the parameters of each block. Open the New Calculator

block by double-clicking it, and

select the ATK-DFT calculator (selected by default), set the k-points to (4,4,4), select the exchange-correlation functional to MGGA, and finally under "Basis set/exchange correlation", select the DoubleZetaDoublePolarized basis set for Si.

Results and discussions

Si Nanowire

Band Structure Analysis

By noticing the graphs , we can see that when sillicon is not doped by any Aluminium atoms , then we can clearly observe the that there are no lines which are crossing the fermilevel . The first curve is at 0.13 above the fermi level and the lowest curve is at -0.3 below the fermi level. We can observe the small gap which clearly shows it is semi conductor from fig. a .In fig.b , we can see that when sillicon is doped by two Aluminium atoms , then we can clearly observe the that there is one line which is crossing the fermi level . The first curve is at 0.03 above the fermi level and the lowest curve is at -0.01 below the fermi level. We can observe the crossing of line which clearly shows it is doped.Infig.c , we can see that when sillicon is doped by four Aluminium atoms , then we can clearly observe the that there is two line which is crossing the fermi level . The first curve is at 0.02 above the fermi level and the lowest curve is at -0.06 below the fermi level. We can observe the crossing of line which clearly shows it is doped. In fig.d, we can see that when silliconis doped by six Aluminium atoms , then we can clearly observe the that there is four line which is crossing the fermi level . The first curve is at 0.01 above the fermi level and the lowest curve is at -0.07 below the fermi level. We can observe the crossing of lines which clearly shows it is doped.

Density of States By observing the graph , we can clearly see the pecularity in them . The peak which is near the fermi level shows downward drift and other peaks shows near by it shows the upward lift . By seeing the first graph which

represents the pure sillicon wire which doesnt have doping . The downward drift of peak which is on the fermi level is at 8 of y axis which is density of states. The other thing is graph is not much denser from figure e.In the figure f , when we dope the sillicon nanowire with two Phosphrous atoms then there is downward shift in the peak which is at middle of fermi level and the downward drift increaes on increase of doping of atoms . The downward shift goes 2 which is at density of states in y axis. On comparing with the other graph , we can see that it is little more denser than other grpah .In the figure g , when we dope the sillicon nanowire with four Phosphorus atoms then there is downward shift in the peak which is at middle of fermi level and the downward drift increase on increase of doping of atoms . The downward shift goes 1.2 which is at density of states in y axis. On comparing with the other graph , we can see that it is more denser than other graph .In the figure h , when we dope the sillicon nanowire with six Phosphorus atoms then there is downward shift in the peak which is at middle of fermi level and the downward drift increase on increase of doping of atoms . The downward shift goes 0.2 which is at density of states in y axis. On comparing with the other graph , we can see that it is little most denser than other graph .

Optical Spectrum By observing the graphs , we can say that in the first graph which shows pure sillicon without doping , the red line is at 3 , blue line at 2 and green line at 1.7 which is for real part and all these lines coincide with each other an the end and seems to be like one line but on the other hand by looking at the imaginary part we can observe that initial point of the three peaks formed by red,blue and green are at o but the peaks are raising to 2 , 1.5 and 1 and then at end these three lines coincide each other and merge with each other at the end in the figure I . When the sillicon nanowire is doped with two aluminium atoms then we can see that red line forms a peak and shows a rise but other two lines are at 1.5 and 1.3 and doesnt show a merge at end as usual in the real part . In the case of imaginary part , the red line shows a peak whose initial point is 0 and touches the 1.5 and other lines and doesnt show any merge at end.

When the sillicon nanowire is doped with four aluminium atoms then we can see that red line forms a peak and shows a rise at 2 and green line is at 0.3 and the blue line became invisibleand doesnt show a merge at end as usual in the real part . In the case of imaginary part , the red line shows a peak whose initial point is 0 and touches the 1.2 and other lines and doesnt show any merge at end. When the sillicon nanowire is doped with six aluminium atoms then we can see that red line forms a peak and shows a rise at 5 and green line is at 3 and the blue line at 1.8 doesnt show a merge at end as usual in the real part . In the case of imaginary part , the red line shows a peak whose initial point is 0 and touches the 4 and other lines and doesnt show any merge at end. It shows multi peaks may be becoz of increasing metallic nature .By observing the above graphs , we can say that in the first graph which shows pure sillicon without doping , the red line is at 3 , blue line at 2 and green line at 1.7 which is for real part and all these lines coincide with each other an the end and seems to be like one line but on the other hand by looking at the imaginary part we can observe that initial point of the three peaks formed by red,blue and green are at o but the peaks are raising to 2 , 1.5 and 1 and then at end these three lines coincide each other and merge with each other at the end .By observing the above graphs , we can say that in the first graph which shows pure sillicon nanowire doping it with two aluminium atoms , the red line is at 2.5 , blue line at 0.3 and green line at 0.2 which is for real part and all these lines coincide with each other an the end and seems to be like one line but on the other hand by looking at the imaginary part we can observe that initial point of the three peaks formed by red,blue and green are at o but the peaks are raising to 1.5 , 0.5 and 0.2 and then at end these three lines coincide each other and merge with each other at the end .By observing the above graphs , we can say that in the first graph which shows pure sillicon nanowire by doping it with four aluminium atoms , the red line is at 10 , blue line at 4and green line at 2 which is for real part and all these lines coincide with each other an the end and seems to be like one line but on the other hand by looking at the imaginary part we can observe that initial point of the three peaks formed by red,blue and green are at o but the peaks are raising to 3 , 1.5

and 0.2 and then at end these three lines coincide each other and merge with each other at the end .By observing the above graphs , we can say that in the first graph which shows pure sillicon nanowire by doping it with six aluminium atoms , the red line is at 2.2 , blue line at 1.2 and green line at 0.7 which is for real part and all these lines coincide with each other an the end and seems to be like one line but on the other hand by looking at the imaginary part we can observe that initial point of the three peaks formed by red,blue and green are at o but the peaks are raising to 1.2 , 0.4 and 0.1 and then at end these three lines coincide each other and merge with each other at the end .

Absortpiton Coefficient By observing the figure , when the sillicon nanowire was not doped by aluminum atoms then we can see the red line touching the 0.003 and we can observe the simple plain line .By observing the graph , when the sillicon nanowire was doped by 2 aluminum atoms then we can see the red line touching the 0.003 and we can observe the little peak becoz of doping.By observing the graph , when the sillicon nanowire was doped by 4 aluminum atoms then we can see the red line raising upwards and touching the 0.003 and we can observe the little peaks becoz of increase in doping .When the sillicon nanowire was doped 6 aluminum atoms , the line starts at 0.004 and shows a rise in the peak till 0.006 and 0.008 and end line touches at 0.002 .By observing the graph , when the sillicon nanowire was not doped by aluminum atoms then we can see the red line touching the 0.003 and we can observe the simple plain line .By observing the graph , when the sillicon nanowire was doped by 2 aluminum atoms then we can see the red line touching the 0.003 and we can observe the little peak becoz of doping.By observing the graph , when the sillicon nanowire was doped by 4 aluminum atoms then we can see the red line raising upwards and touching the 0.003 and we can observe the little peaks becoz of increase in doping.When the silliconnanowire was doped 6 aluminum atoms , the line starts at 0.004 and shows a rise in the peak till 0.006 and 0.008 and end line touches at 0.002 .

Sillicon Nanowire doped with 0,2,4,6 Al atoms

Sillicon Nanowire doped with 0,2,4,6 P atoms

Band structure analysis while doping of Aluminium Atoms

..p

Band Structure analysis while doping with phosphorous atoms

Optical Spectrum while doping of silicon atoms

Optical Spectrum while doping of P atoms

Density of States while doping of Al atoms

Density of states while doping of P atoms

Absorption Coefficient while doping of Al atoms

Absorption Coefficeint while doping of P atoms

Titanium Nanowire

Bandstructure Analysis

By observing the figure , we can clearly say that when titanium is not doped with any atoms still it shows metallic nature . Thats why the fermi level is crossed by many lines. The last curve above the fermi level is at 0.01 and the last curve below the fermi level is -1.0 . There is no band gap which shows it is metal .When titanium is doped by two aluminium atoms , then metallic nature increases . The curve which is above the fermi level at 0.03 and the curve which is below the fermi level is -0.013 . As usual there is no band gap , still there crossing of lines in fermi level . This clearly shows the doping nature .When titanium is doped by four aluminium atoms , then metallic nature increases . The curve which is above the fermi level at 0.05 and the curve which is below the fermi level is -0.013 . As usual there is no band gap , still there crossing of lines in fermi level . This clearly shows the doping nature .When titanium is doped by six aluminium atoms , then metallic nature increases . The curve which is above the fermi level at 0.01 and the curve which is below the fermi level is -0.012 . As usual there is no band gap , still there crossing of lines in fermi level . This clearly shows the doping nature .By observing the above graphs , we can clearly say that when titanium is not doped with any atoms still it shows metallic nature . Thats why the fermi level is crossed by many lines. The last curve above the fermi level is at 0.01 and the last curve below the fermi level is -1.0 . There is no band gap which shows it is metal .When titanium is doped by two phosphorous atoms , then metallic nature increases . The curve which is above the fermi level at 0.03 and the curve which is below the fermi level is -0.013 . As usual there is no band gap , still there crossing of lines in fermi level . This clearly shows the doping nature .When titanium is doped by four phosphorous atoms , then metallic nature increases . The curve which is above the fermi level at 0.05 and the curve which is below the fermi level is -0.013 . As usual there is no band gap , still there crossing of lines in fermi level . This clearly shows the doping nature .When titanium is doped by six

phosphorous atoms , then metallic nature increases . The curve which is above the fermi level at 0.01 and the curve which is below the fermi level is -0.012 . As usual there is no band gap , still there crossing of lines in fermi level . This clearly shows the doping nature . This graph clearly has lot of dense lines crossing each other which shows it has maximum metallic nature. Density of states By observing the figure , we can clearly say that when titanium is not doped then , the graph which is at the middle of fermi level is 50 in the density of states on y axis and there are around 2-3 little peaks near it .But after doping the titanium nanowire with two aluminium atoms , then we can see a decrease in the level of peak which turns out to be 45 on the middle of fermilevel at density of states and peaks near it increase .But after doping the titanium nanowire with four aluminium atoms , then we can see a decrease in the level of peak which turns out to be 40 on the middle of fermilevel at density of states and peaks near it increase .But after doping the titanium nanowire with six aluminium atoms , then we can see a decrease in the level of peak which turns out to be 35 on the middle of fermilevel at density of states and peaks near it increase and becomes 5 . We can clearly observe the decline by 5 times of fall is every doping .By observing the figure , we can clearly say that when titanium is not doped then , the graph which is at the middle of fermi level is 43 in the density of states on y axis and there are around 2-3 little peaks near it .But after doping the titanium nanowire with two phosphorous atoms , then we can see a decrease in the level of peak which turns out to be 40 on the middle of fermilevel at density of states and peaks near it increase .But after doping the titanium nanowire with four phosphorous atoms , then we can see a decrease in the level of peak which turns out to be 35 on the middle of fermilevel at density of states and peaks near it increase .But after doping the titanium nanowire with six phosphorous atoms , then we can see a decrease in the level of peak which turns out to be 30 on the middle of fermilevel at density of states and peaks near it increase and becomes 5 . We can clearly observe the decline by 5 times of fall is every doping .

Optical Spectrum By observing the figure , here without doping the titanium ,we can clealry see that blue line is missing and there is only presence of green and red line . Green line is at 80 and red line is at 38 after that they coincide with each other and merge themselves in the real part then in the imaginary part there are two lines which are red and green that shows peak whose initial point starts at zero and at end conincide each other and merge.By observing the graph , after doping it with two aluminium atoms we can clealry see that blue line is missing and there is only presence of green and red line . Green line is at 50 and red line is at 40 after that they coincide with each other and merge themselves in the real part then in the imaginary part there are two lines which are red at 33 and green at 25 that shows peak whose initial point starts at zero and at end conincide each other and merge.By observing the graph , after doping with four aluminum atoms ,we can clealry see that blue line is present and there is also presence of green and red line . Red line is at 66 ,Green line is at 63and red line is at 61 after that they coincide with each other and merge themselves in the real part then in the imaginary part there are two lines which are red , blue and green that shows peak at 40, 35 and 30 whose initial point starts at zero and at end conincide each other and merge.By observing the graph , after doping with six aluminum atoms we can clealry see that blue line is present and there is only presence of green and red line . Green line is at 30 and red line is at 60 after that they coincide with each other and merge themselves in the real part then in the imaginary part there are two lines which are red and green that shows peak whose initial point starts at zero and at end conincide each other and merge.By observing the above graphs , when titanium is not doped by any phosphorous atoms then red line is on 40 and green line is on 80 but on the case but on the other hand we can see the imaginary part which has green line and red line whose initial point starts with 0 and the peaks of the green line on 50 and red line on 20 . At the other end , those lines coincide each other .By observing the above graphs , when titanium is not doped by any phosphorous atoms then red line is on 75 and green line is on 80 but on the case but on the other hand we can see the imaginary part which has green line and red line whose initial point starts with 0 and the peaks of the green line on 35 and red line

on 10 . At the other end , those lines coincide each other .By observing the above graphs , when titanium is not doped by any phosphorous atoms then red line is on 50 and green line is on 25 but on the case but on the other hand we can see the imaginary part which has green line and red line whose initial point starts with 0 and the peaks of the green line on 50 and red line on 10 . At the other end , those lines coincide each other .By observing the above graphs , when titanium is not doped by any phosphorous atoms then red line is on 45 , green line is on 89 and blue line is on 25 but on the case but on the other hand we can see the imaginary part which has green line and red line whose initial point starts with 0 and the peaks of the green line on 60 , red line on 20 and blue line 10 . At the other end , those lines coincide each other .

Absorption Coefficient By observing the figure , we can say that ,When titanium isnot doped by aluminium atoms , then we can see sharp curve in the graph which shows it is not doped and there is no peak formation, the curve starts from 0 and goes upwards.By observing the above graphs , we can say that ,When titanium is doped by two aluminium atoms , then we can see some distortion in sharp curve of graph and there is little peak formation, the curve starts from 0 and goes upwards. This graph clearly shows variations when it is doped little.By observing the above graphs , we can say that ,When titanium is doped by four aluminium atoms , then we can see many distortion in sharp curve of graph and there is high peak formation, the curve starts from 0 and goes upwards. This graph clearly shows variations when it is doped .By observing the above graphs , we can say that ,When titanium is doped by six aluminium atoms , then we can see distortions in sharp curve of graph and there is no peak formation. But because of extreme doping , it shows peculiar charecterstic , the intial and end point changes and even peaks are depressed .By observing the above graphs , we can say that ,When titanium isnot doped by phosphrous atoms , then we can see sharp curve in the graph which shows it is not doped and there is

no peak formation, the curve starts from 0 and goes upwards.By observing the above graphs , we can say that ,When titanium is doped by two phosphrous atoms , then we can see some distortion in sharp curve of graph and there is little peak formation, the curve starts from 0.005 and goes downwards. This graph clearly shows variations when it is doped little.By observing the above graphs , we can say that ,When titanium is doped by four phosphorous atoms , we can see the peculiar charecterstics like the curve starts by 0 and totally sticking to the x axis and from 500 it rises above .By observing the above graphs , we can say that ,When titanium is doped by six phosphorous atoms , then we can see distortions in sharp curve of graph and there is no peak formation. But because of extreme doping , it shows peculiar characteristic , the intial and end point changes and even peaks are depressed. This also resembles the extreme doping of aluminium too.

Titanium Nanowire doped by 0,2,4,6 Al atoms

Titanium Nanowire doped by 0,2,4,6 p atoms

Band structure analysis while doping of Al atoms

Band structure analysis while doping of P atoms

Optical Spectrum while doped by Al atoms

Optical Spectrum doped by P atoms

Density of states while doping with Al atoms

Density of states while doped with P atoms

Absorption Coefficient while doped with Al atoms

Absorption Coefficient while doped with P atoms

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