I want to calculate electronic properties i.e. effective mass, mobility, energy bandgap, electron affinity, Nc, and Nv of semiconductor material.
Is there any formulation to obtain these data from Band Structure Energy Data?
Any kind of information would be helpful. Thank you.
The gap you can just get directly from the dta, and you can calculate effective mass, see https://github.com/lucydot/effmass, from which you can compute Nc/Nv.
The other quantities require additional calculations, e.g. a typical approach with mobilities is to use deformation potential theory, and an additional self consistent calculation for the electron affinity, though electron affinities are typically quite bad with DFT unless you're very careful with how you compute them.
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