It's known that the Density functional theory (DFT) is the most successful approach to compute the electronic structure of matter.
It's useful in the study of matter properties of as optical, electrical, chemical, mecanical, structural, therodynamic and so on...
But, I had never the occasion to applicate it, and I want to know how to applicate this calculation to caracterize thin films as CZTSSe for example.
How to use DFT, first of all you should know basics of DFT, beside that ,you should have a software specially used for this pupose. for example VASP, Guassian, etc I have uploaded some lectures about the basics of the DFT, and there is also a lecture, how to use VASP. There is a paper by E Chagaro etal , they have done DFT simulation for CZTS, CZTSe, CZTSSE etc , good luck http://kummelgroup.ucsd.edu/pubs/papers_2016/CHagarov%20CZTS-Se%20DFT%20Phase%20stability%20JCP%202016.pdf
link:
http://kummelgroup.ucsd.edu/pubs/papers_2016/CHagarov%20CZTS-Se%20DFT%20Phase%20stability%20JCP%202016.pdf
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