Papers by Keyword: Ternary Pnictides

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 (TB-LMTO) method within the Atomic Sphere Approximation (ASA) is reported. Variation of Eg with pressure reveals the direct and pseudodirect natures of these compounds. CdSiP2 shows a pseudo direct and CdGeP2, CdSnP2, CdSiAs2, CdGeAs2 and CdSnAs2 show direct band gap natures. Semiconductor to metal transition at high pressures is observed. Metallisation volumes (V/Vo) m and pressures (Pm), bulk modulus (Bo) and its pressure derivative (Bo 1) are reported. Correlation connecting Bo and the unit cell volume (Vo) is established.

Abstract: The band gap anomaly exhibited by ABC2 : A = Cd; B = Si,Ge,Sn; C = P,As pnictides with respect to their binary analogs GaP, Ga0.5In0.5P, InP, GaAs, Ga0.5In0.5As, InAs is studied using Tight Binding Linear Muffin Tin Orbital (TBLMTO) method as an investigating theoretical tool. The influence of the structural parameters, η and u are analyzed to enable one to tune energy gap to make tailor made compounds.