Half- Heusler compound with promising

thermoelectric performance

Hoang Thu Thuy

13/02/2017
 Out Line

I. Thermoelectricity and related effects.

II. Thermoelectric efficiency.
III. Thermoelectric materials.
IV. A summary review about Half Heulser phases.
V. YNiBi a half-Heulser compound.
VI. Conclusion and future work.
 Thermoelectricity and related effects

Fouriers law: = . Seebeck effects: = .

Ohm effects: V I . R Peltier effects: = (). .

Several phenomena linking thermal energy
transport and electrical currents in solid
materials were discovered.
In which: S .T
 Thermoelectric efficiency
Heat provided Heat loss
by Seebeck by Joule

. 2
. 2 + 2
= = =
+ +

= . + = ( ). . () ( )

[1] Basic thermal electric devices model for
a) Thermoelectric generator and b) thermoelectric cooler

= . + = ( ). . () + ( )

() = . 2 . + . ( ). .

Heat equation

[1] Thermoelectric Materials, Phenomena, and Applications: A Bird's Eye View, Terry M. Tritt, M. A. Subramanian, Volume 31 Issue 3 .
 Thermoelectric efficiency

=
2. 2 +
() = + ( = . ( ) +
2. . 2 2
. .
= + = +

2 2
)
Setting =0 max = ( ) At: =
2

The Figure of merit of thermocouple is defined as:

2 2 2
1 2
( )max = 2
2. = = 2
=
. 1 2 1 2

. + .

. 2 2
= = =
2 2 2
+ . 2 ( + ) + . 2
 Thermoelectric efficiency

=
2
Using the relationship: = 1++ 2 1+ 2
.

= = . 2
1+
(1 + ) + 2 1 + + 2
2

. .
= 2 1 + 22
2 2

[**]
 Thermoelectric efficiency
[3]

Seebeck coefficient (V/K) Strategies for obtaining high ZT value

Bi2Te3 PbTe
Si1 xGex

S 2
Figure of Merit ZT T
Increase Seebeck
Reduce thermal
coefficient or electrical
conductivity
conductivity
Thermal conductivity: Electronic Lattice
[2]

Band modification or
Using all length scale Creating phonon quantum confinement
hierarchical structuring scattering center via effects
and nanostructuring impurities doping
[2] Strain effect on electronic structure and thermoelectric properties of orthorhombic SnSe: A first principles study, Do Duc Cuong, S. H. Rhim,
Joo-Hyong Lee and Soon Cheol Hong, AIP Advances 5, 117147 (2015)
[3] Half-Heusler thermoelectrics: a complex class of materials, Jan-Willem G Bos, Ruth A Downie, J. Phys.: Condens. Matter 26 (2014) 433201
(15pp)
Thermoelectric efficiency

Cel k k .T
For metal: S ( B) B
q e EF

For semiconductor: Cel k E

S ( B) g
q e k B .T

Semiconductor has a better thermopower compared to Metal!

 Thermoelectric materials

[4] [5]

Figure of merit ZT shown as a function of temperature State-of-the art TE figure of half-Heusler materials
for several bulk thermoelectric materials

[4] Thermoelectric Materials, Phenomena, and Applications: A Bird's Eye View, Terry M. Tritt, M. A. Subramanian, Volume 31 Issue 3 .

[5] Half-Heusler compounds: novel materials for energy and spintronic applications, F.Casper, T.Graf, S.Chadov, B.Balke and C.Felser, Semicond. Sci. Technol. 27 (2012) 063001
 A summary review about half-Heusler phases

C1b and L21 structures adapted by the half- Structure type Space group Atomic position
and full-Heusler alloys ( X YZ and XYZ ) X Y Z
2 [*]
1 1 1 1 1 1
* Note also that if all atoms were identical, MgAgAs F 43m 4 b( , , )
2 2 2
4a (0,0,0) 4c ( , , )
4 4 4
the lattice would be simply the bcc. 1 1 1
4 b( , , ) 4a (0,0,0)
1 1 1
8c( , , )
MnCu2 Al Fm3m 2 2 2 4 4 4

[*] on Wyckoff coordinate

YNiBi a half-Heusler compound

Y Bi
Ni

[5] J. Yang et al. / Evaluation of Half-Heusler Compounds as Thermoelectric Materials J. Appl. Phys. 117, 205101 (2015)

Computational method:

Structure optimization and Simulation package Energy cutoff Monkhrost-Pack K-mesh

electronic calculation
Projector-augmented VASP 520 eV 444
methods (PAW)
 Result

Site-projected total density of states (DOS) and partial DOS for Y, Ni, and Bi atoms

[6] Synthesis and thermoelectric properties of half-Heusler alloy YNiBi, Li et al, J. Appl. Phys. 117, 205101 (2015)
 Conclusion

Electronic bandstructure of YNiBi calculated by FLAW

[7] Synthesis and thermoelectric properties of half-Heusler alloy YNiBi, Li et al, J. Appl. Phys. 117, 205101 (2015)
Future work

- Using Boltzmann Transport equation for calculating the dependence of ZT under various temperature.

- Calculating the relationship between Power factor and Seebeck with temperature.

- Comparing to experimental results.