A comparative DFT study on electronic, thermodynamic and optical properties of telluride compounds

A detail and comparative study on electronic, thermodynamic and non-linear optical (NLO) properties of seven telluride compounds, viz., XTe (X = Bi, Cd, Pb, Zn), X2Te3 (X = Bi, Sb) and X2YxTe3−x (X = Bi, Y = Se, x = 0 to 0.3) are performed under the density functional formalism. Various electronic, thermodynamic and NLO parameters are utilized for the prediction of best telluride candidates towards different application directions. A very popular hybrid exchange–correlation functional B3LYP, as proposed by Becke, is employed for these purposes under the density functional theory (DFT). It is evident from the present study that CdTe is the best candidate for possible conductivity whereas Sb2Te3 is found to be the most favorable for NLO materials. Also, it is noticed that Se doping enhances the optical activities in Bi2Te3.