Band structure silicene nanoribbons

In summary, the program is designed to draw the band structure of Silicene nanoribbons using tight binding calculations. However, there is an issue with the program producing a straight line at zero energy. The program also includes functions for calculating the Hamiltonian and gamma values.
  • #1
anahita
39
0
I've written the following program for drawing the band structure Silicene nanoribbons, but in a zero energy building is a straight line.
Can help me to fixed problem.
% tight binding calculations for zgnr

clear;
clc;
close all;

NU=14; % Number of atoms in unit cell
Nbnd=4*NU; % number of bands
aa=2.28;
a=3.86;

X(1)=1.9745;
Y(1)=0;

xswitch = 0;

for ixy=2:NU
if mod(ixy,2)==1
Y(ixy)=Y(ixy-1)+aa;
else
Y(ixy)=Y(ixy-1)+aa*sind(30);

X(ixy) = xswitch;

if (ixy+1)<=NU
X(ixy+1)=xswitch;
end

if xswitch == 0
xswitch =aa*cosd(30);
else
xswitch = 0;
end
end
end

for iz=1:NU
if mod(iz,2)==1
Z(iz)=0.46152;
else
Z(iz)=0;
end

end

sho=0;
for is=[0,-1,1]
for ks=1:NU
sho=sho+1;
XT(sho)=X(ks)+is*a;
YT(sho)=Y(ks);
ZT(sho)=Z(ks);
Ax(sho)=is*a;
No(sho)=ks;
end
end
figure(1)
plot(XT,YT,'*')
Ax=Ax/a;for ik=1:101
K(ik)=-pi+(ik-1)*((2*pi)/100);

H=H0(Nbnd);

for is=1:NU
for js=1:sho
dis=sqrt(((XT(is)-XT(js))^2)+((YT(is)-YT(js))^2));
if abs(dis-2.232)<0.1 & abs(No(is)-No(js))>0
l=(XT(is)-XT(js))/dis;
m=(YT(is)-YT(js))/dis;
n=(ZT(is)-ZT(js))/dis;
h=hamiltonian(l,m,n);

H((No(is)-1)*4+1:No(is)*4,(No(js)-1)*4+1:No(js)*4)=H((No(is)-1)*4+1:No(is)*4,(No(js)-1)*4+1:No(js)*4)+h*exp(i*K(ik)*Ax(js));

end
end

end

E(ik,1:Nbnd)=sort(real(eig(H)));pl(ik)=(ik-1)/100;
end

figure(2)
plot(E)
 
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  • #2
xlabel('k')ylabel('Energey (eV)')function H=H0(Nbnd)H=zeros(Nbnd,Nbnd);for i=1:NbndH(i,i)=0;endendfunction h=hamiltonian(l,m,n)h=zeros(4,4);for ia=1:4for ib=1:4if ia==ibh(ia,ib)=0;elseif ia==1h(ia,ib)=gamma(l,m,n);elseif ia==2h(ia,ib)=gamma(m,-l,n);elseif ia==3h(ia,ib)=gamma(-l,-m,n);elseif ia==4h(ia,ib)=gamma(-m,l,n);endendendendendfunction g=gamma(l,m,n)if l^2+m^2+n^2<=1if n>=0g= 0.012*((1+(l^2+m^2)/2)+sqrt(3)*l*m);elseg= 0.012*((1+(l^2+m^2)/2)-sqrt(3)*l*m);endelseg=0;endend
 

Related to Band structure silicene nanoribbons

1. What is the band structure of silicene nanoribbons?

The band structure of silicene nanoribbons refers to the energy levels of electrons in the material, which determine its electronic properties. It is typically represented as a graph with energy levels on the y-axis and momentum on the x-axis, and it shows the allowed energy states for electrons in the material.

2. How does the band structure of silicene nanoribbons differ from graphene?

The band structure of silicene nanoribbons is significantly different from that of graphene due to the presence of a buckled honeycomb lattice in silicene, as opposed to the flat hexagonal lattice in graphene. This results in different energy levels and electronic properties in the two materials.

3. What is the effect of strain on the band structure of silicene nanoribbons?

Strain, or the deformation of the material, can significantly affect the band structure of silicene nanoribbons. It can alter the energy levels and band gaps, leading to changes in the material's electronic and optical properties.

4. How do the width and edges of silicene nanoribbons impact their band structure?

The width and edges of silicene nanoribbons can also affect their band structure. As the width decreases, the energy levels become quantized, resulting in different electronic properties. The type of edge (zigzag or armchair) also plays a role in determining the band structure and can lead to different electronic behaviors.

5. What are the potential applications of studying the band structure of silicene nanoribbons?

Understanding the band structure of silicene nanoribbons can have various potential applications in nanoelectronics. It can help in designing and optimizing electronic devices, such as transistors and sensors, based on this material. Additionally, it can also aid in the development of new materials with enhanced electronic properties.

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