J. Kumaria, C. Singhb, R. Agrawalc, B. L. Choudharya, A. S. Vermad,e,*
Chalcogenide Letters, Vol.20, No.1, pp. 73-83, 2023, DOI:10.15251/CL.2023.201.73
Abstract Herein, we have inquired the structural, electronic and thermoelectric properties of the
couple of chalcopyrite structured solids LiAlX2 (X=S and Se) with the help of density
functional theory (DFT), which is tracked by resolution of the Boltzmann transport
equation with the constant relaxation time calculations. The LDA (Localized Density
Approximation), PBE (Perdew-Burke-Ernzerhof), PBEsol (PBE functional revised for
solids) and WC (Wu-Cohen) exchange correlation potentials have been used. The
calculated lattice constants a = 5.271 Å; c = 10.178 Å and a = 6.226 Å; c = 12.165 Å for
LiAlS2 and LiAlSe2 respectively and the band gap… More >