Investigation on some of the salient features of II–IV–V2 pnictides using band structure calculations as a tool

Abstract The first principle investigations on electronic structure of ABC2; A = Cd; B = Si, Ge, Sn; C = P, As pnictides using the tight binding linear muffin tin orbital (TBLMTO) method with in local density approximation (LDA) and some results analyzed using the projector-augmented-wave method (PAW) with generalized gradient approximation (GGA) are reported. The band gaps (Eg) range from 0.09 eV to 1.20 eV using TBLMTO and 0.12–1.38 eV using PAW methods. The equilibrium lattice parameters, structural parameters, bond lengths, anion alternation parameter (u) and band gap (Eg) values are compared with experimental and other theoretical values.