Electron Band Gap

Wesley Matson

Content of Presentation
Project Goals Background Physics Details of code Results from program Discuss importance of Energy Gap

Project Goals
Write a program using python to integrate the Schrdinger equation Create a 1-D array of potential wells to simulate a crystal lattice Show there is a forbidden energy gap that increases in size as the number of potential wells increase

Braggs Law of Diffraction

2dsin(0)=nl d=spacing of parallel atomic planes 0=angle of incidence l=wavelength of incident beam Requires l<=2d Bragg reflection of electron waves in crystals cause energy gap. At locations of Bragg reflection solution to the Schrdinger equation do not exist.

Brillouin Zone
Defined as the primitive zone in reciprocal lattice Made up of all the wave vectors that satisfy the diffraction condition Wave vectors outside of Brillouin zone do not lead to solution of the Schrdinger Equation

Origin of Energy Gap

In one dimension, solution to the Schrdinger equation at the boundaries of Brillouin are standing waves. Standing waves made up of equal parts of left and right moving waves Waves traveling in different directions have different energy, corresponding to energy gap

Creating the Potential Function

Define regions were the potential is zero, the top of the potential wells Include parameter z so one run of the program can loop over multiple well configurations
def V(x,z): if (x<0.5): return 0 if (x>1 and x<1.5): return 0 if (x>2 and x<2.5): return 0 if (x>3 and x<3.5): return 0 if (x>4 and x<4.5): return 0 if (x>5 and x<5.5): return 0 if (x>6 and x<6.5): return 0 if (x>7 and x<7.5): return 0 if (x>8 and x<8.5): return 0 if (x>9 and x<9.5): return 0 if x>z: return 0 else: return H

Signswitch Function
def signswitch(Enow): philow=integrate(Enow,N,dx) phihigh=integrate(Enow+0.1,N,dx) if ((philow*phihigh)<0): return energyfinder(Enow,Enow+0.1) else: return signswitch(Enow+0.1)

Compares the sign of the end of the wave function at two different energies If the sign is different there is a solution between the two points If the sign is different rerun the function again with next energy difference

Energyfinder Function
Imports two energies from the signswitch function Finds the midpoint and determines the sign of the last point of the wave function Replaces it with the energy value that matches its sign Loops until a desired accuracy has been reached
def energyfinder(upper, lower): upperpsi=integrate(upper,N,dx) lowerpsi=integrate(lower,N,dx) while(fabs(upper-lower)>EPS): E=(upper+lower)/2.0 midpsi=integrate(E,N,dx) if(midpsi*lowerpsi>0.0): lowerpsi=midpsi lower=E else: upperpsi=midpsi upper=E # normalize sum=0.0
for i in range(0,N):

sum+=phi[i]*phi[i]*dx allowedenergy=gcurve(gdisplay=pic,color=color.gre en) for x in arange(0,20,0.01): allowedenergy.plot(pos=(x,E/-H)) print E return E

Emax=0 Elow=H phi[0]=1.0 p[0]=0.0 while (Elow<Emax): Enew=signswitch(Elow) Elow=Enew+0.00000001

Set energy range and even or odd solution First call Signswitch with low energy Signswitch uses integrate function to find first energy range Energyfinder bisects to find solution Recall Signswith with energy solution plus small step Loop until max energy to find all solutions in range

Energy Band Gap

Energy gap is clearly seen between top and bottom allowed energy levels 1 large energy gap along with 3 smaller Generated from 515 wells, width , spacing of 1

Energy Level Spacing

As number of wells increase, energy level spacing decreases by app. 1/n As number of wells increase, number of energy levels increase by n
Energy Level Spacing vs Number of Wells
0.6

Average Energy Level Spacing

0.5 0.4 0.3 0.2 0.1 0 0 5 10 15 20 25 Number of Well

Number Energy Levels vs Number of Wells

25

Number of Potential Wells

20

15

10

0 0 10 20 30 40 50 Number of Energy Levels

Results
Expected energy gap to increase with the number of wells app. 1/n Expected number of solutions to be constant Energy gap was constant with increase in wells Energy Level spacing deceased by 1/n

Importance of Energy Gap

Conductivity is extremely sensitive to how energy bands are filled and magnitude of energy gap Metals and conductors have a energy bands filled 10-90% Insulators have filled energy gaps Conductivity has a range of 10^32 orders of magnitude

Semiconductors
Feature conduction band that is empty at absolute zero that fills up as the temperature increases Conductivity varies with temperature Conductivity depends of Eg/Kt As temperature increases electrons are thermally excited into the conduction band