First principles study on the elastic and electronic properties of CdX (X = S, Se and Te)

Abstract

Wide band gap semiconductors are emerging as a potential candidate for optically active materials in blue green spectral region and operating at high power level and high temperature. CdX, X = S, Se and Te are wide band gap semiconductors having applications in optoelectronics devices. In this paper we investigated the elastic and electronic properties of Cadmium chalcogenide (cubic zinc‐blende (ZB) structure) using standard Kohn‐Sham self consistent density functional theory method (DFT) that uses non conserving pseudopotentials in fully nonlocal form within the generalized gradient approximation (GGA) for the exchange‐correlation potential. The independent elastic constants, C11, C12 and C44, are calculated from direct computation of stresses generated by small strains. The shear modulus and Young's modulus are estimated for CdX. Using the GGA for the exchange correlation potential, the calculated direct fundamental band gap value is in very good agreement with the measured one.