dear,
i have made calculation for silicon nanowire but i am surprised that the band gap is .406eV and i have made same calculation on catstep and dmol and amazing thing is that i got the same result. Could any one tell me that is it possible? if yes then how?
with regards,
sana
band gap of silicon nanowire
Moderator: bguster
Re: band gap of silicon nanowire
Hi
Silicon is an insulator with a band gap of 1.12 eV and the density functional theory in its standard formulation is known to underestimate the value of the bandgap. If you want a good value for the band gap, you have to correct the density of states by using the GW approach for instance.
Boris
Silicon is an insulator with a band gap of 1.12 eV and the density functional theory in its standard formulation is known to underestimate the value of the bandgap. If you want a good value for the band gap, you have to correct the density of states by using the GW approach for instance.
Boris
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Boris Dorado
Atomic Energy Commission
France
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Boris Dorado
Atomic Energy Commission
France
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Re: band gap of silicon nanowire
dear,
in Catstep and dmol i have made calculation by usin GW approx mathod
in Catstep and dmol i have made calculation by usin GW approx mathod