ELECTRONIC STRUCTURE OF 1D SYSTEMS

The quantized electro~licstates of nanostructures deterrr~ir~e their electri-

cal and optical properties, and they influence the physical and chemical prop-
erties as well. To descrihe these states, we take as our starting point the band
structure of the bulk material. An effective mass approximation is used tbr thc
electronic dispersion of a given hand, and the associated wavefiinctions are
treated as plane waves. These are simplifications; the bands are not always par-
abolic, and the true eigenstates are Bloch states, not plane waves. However,
these assumptions greatly simplify the ~nathenlaticsand are qualitatively (and
often quantitatively) correct. We will also often neglect the Coulomb interac-
tions hctwccn clcctrons. However, thcre are many cases in the physics of
nanostructi~reswhere electron-electron interactions cannot bc ignored, as dis-
cussed later in this chapter.

One-dimensional ( I D ) Subbands

Consider a nanoscale solid in the geometry of a wire. Its dirnensions along

the r and y are nanoscale, but it is continuous in z . The energies and eigen-
states of such a wire arc: given by
+
E = eiZj fi2k2/ 2m ; +(x,y,z) = +i,j(x,y)eikz
, (13)
where i a n d j are the quantum numbers labeling the eigenstates in the r,y
plane and k is the wavevector in the z direction. For the rectangular wire
shown i11 Fig. 9, E , and
~ +,J ( ( ~ , yare
) just particle-in-a-box energies and eigen-
states discussed in Chapter 6.
The dispersion relation consists of a series or 1D subbands, each corre-
sponding to a different transverse energy state E,,,. The total density of elec-
tronic states D(E) is the sum of thc dmsity of statcs of thc individual subhands:

where Did(&)is given by

Di,,(s) = --
k -
- - i z , r z , ~ [ rn ]lb -
--4L for 6 > cSi
dk dE 2n 2fi2(&- E , ~ ) hvif (15)

=0 for E < E , ~

The first factor of two in the middle expression is due to spin degeneracy and
the second from incltiding both positivc and ncgativc values of k. I11 thc right
is the velocity of the electron in the i,j suhhand with kinetic
expression, v , , ~
energy E - E ~ ~Note
. that the density of states diverges as (E - E,,~)-'~' at each
subband threshold. These are called van Hove singularities. This behavior
stands in contrast to three dimensions, where D(E) goes to zero at low energies