Can any one suggest how to calculate the band edge potentials (CB and VB) of a semiconductor?

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Ananth Saradhi

1. MOPAC is a tool available for this purpose.

2. Consider exploring nanohub.org(not very sure if they have a specific tool for band edge calculations).

THE Shaikh Haquemobassir Imtiyaz

Bro i will suggest you to go through book by tyagi on semi-conductor.

Dowon Bae

Calculate is quite difficult and the calculated data might be quite different from the real sample's CB and VB. CB of semiconductor can be measured roughly by Mott-Schottky plot measurement and VB by UPS measuement. If you already have a Eg data from UV-Vis measurement, then just simply measure the CB from the Mott-Schottky and you may know VB.

Ariel Cedola

If you need to "calculate" the bands, because you don't have the possibility to perform measurements, probably one of the best computational tools to do it is nextNano. You can find it easily online, along with a lot of examples.

Elaziouti Abdelkader

Dear Kumar;

see the following attachment file