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

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.