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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: adhikary on June 11, 2015, 01:30:27 AM

Title: calculation Band Gap of a Semiconducting material using Theoretical basis
Post by: adhikary on June 11, 2015, 01:30:27 AM

Dear Scholars,

I am working in AB-Initio calculation and optimization. Presently I intended to study with some of the compound in my mind to find out their electronic band gap. In this case Which software is mostly useful? Is there any free high quality dependable software? Do you have practical idea on it? Is it Linux or Unix based? What about is its visualization tools? If you have idea please suggest me I like to try for it.

Thanks a lot for giving time in advance.

Keshab K Adhikary

Title: Re: calculation Band Gap of a Semiconducting material using Theoretical basis
Post by: Enthalpy on June 11, 2015, 05:44:36 AM

Hi Adhikary,

Software is necessary for that goal. I suppose people interested in it had to write their own. One was written at Orsay University (Paris-11) very long ago.

In case you don't know this site, it gives band structures for common semiconductors:
http://www.ioffe.rssi.ru/SVA/NSM/Semicond/Si/index.html