Paper 3, Section II, B

Applications of Quantum Mechanics
Part II, 2010

State Bloch's theorem for a one dimensional lattice which is invariant under translations by aa.

A simple model of a crystal consists of a one-dimensional linear array of identical sites with separation aa. At the nnth site the Hamiltonian, neglecting all other sites, is HnH_{n} and an electron may occupy either of two states, ϕn(x)\phi_{n}(x) and χn(x)\chi_{n}(x), where

Hnϕn(x)=E0ϕn(x),Hnχn(x)=E1χn(x),H_{n} \phi_{n}(x)=E_{0} \phi_{n}(x), \quad H_{n} \chi_{n}(x)=E_{1} \chi_{n}(x),

and ϕn\phi_{n} and χn\chi_{n} are orthonormal. How are ϕn(x)\phi_{n}(x) and χn(x)\chi_{n}(x) related to ϕ0(x)\phi_{0}(x) and χ0(x)\chi_{0}(x) ?

The full Hamiltonian is HH and is invariant under translations by aa. Write trial wavefunctions ψ(x)\psi(x) for the eigenstates of this model appropriate to a tight binding approximation if the electron has probability amplitudes bnb_{n} and cnc_{n} to be in the states ϕn\phi_{n} and χn\chi_{n} respectively.

Assume that the only non-zero matrix elements in this model are, for all nn,

(ϕn,Hnϕn)=E0,(χn,Hnχn)=E1(ϕn,Vϕn±1)=(χn,Vχn±1)=(ϕn,Vχn±1)=(χn,Vϕn±1)=A,\begin{aligned} &\left(\phi_{n}, H_{n} \phi_{n}\right)=E_{0}, \quad\left(\chi_{n}, H_{n} \chi_{n}\right)=E_{1} \\ &\left(\phi_{n}, V \phi_{n \pm 1}\right)=\left(\chi_{n}, V \chi_{n \pm 1}\right)=\left(\phi_{n}, V \chi_{n \pm 1}\right)=\left(\chi_{n}, V \phi_{n \pm 1}\right)=-A, \end{aligned}

where H=Hn+VH=H_{n}+V and A>0A>0. Show that the time-dependent Schrödinger equation governing the amplitudes becomes

ib˙n=E0bnA(bn+1+bn1+cn+1+cn1)ic˙n=E1cnA(cn+1+cn1+bn+1+bn1)\begin{aligned} i \hbar \dot{b}_{n} &=E_{0} b_{n}-A\left(b_{n+1}+b_{n-1}+c_{n+1}+c_{n-1}\right) \\ i \hbar \dot{c}_{n} &=E_{1} c_{n}-A\left(c_{n+1}+c_{n-1}+b_{n+1}+b_{n-1}\right) \end{aligned}

By examining solutions of the form

(bncn)=(BC)ei(knaEt/)\left(\begin{array}{l} b_{n} \\ c_{n} \end{array}\right)=\left(\begin{array}{l} B \\ C \end{array}\right) e^{i(k n a-E t / \hbar)}

show that the allowed energies of the electron are two bands given by

E=12(E0+E14Acoska)±12(E0E1)2+16A2cos2kaE=\frac{1}{2}\left(E_{0}+E_{1}-4 A \cos k a\right) \pm \frac{1}{2} \sqrt{\left(E_{0}-E_{1}\right)^{2}+16 A^{2} \cos ^{2} k a}

Define the Brillouin zone for this system and find the energies at the top and bottom of both bands. Hence, show that the energy gap between the bands is

ΔE=4A+(E1E0)2+16A2\Delta E=-4 A+\sqrt{\left(E_{1}-E_{0}\right)^{2}+16 A^{2}}

Show that the wavefunctions ψ(x)\psi(x) satisfy Bloch's theorem.

Describe briefly what are the crucial differences between insulators, conductors and semiconductors.