The Electronic, Optical, Mechanical and Thermal Properties of Ca0.875Ba0.125Te: An Ab-Initio Investigations

The present work has covered the basic properties of Ca0.875Ba0.125Te alloy. The full potential linearized augmented plane wave (FP-LAPW) scheme, which is based on density functional theory in the framework of generalized gradient approximation (GGA), has been used to study the ground-state properties as well as the optical, mechanical, elastic, and thermal properties of the Ca0.875Ba0.125Te alloy. In order to model Ca1-xBaxTe alloy, 16-atoms supercell of the type 2 x 2 x 2 is employed. The lattice structure of Ca0.875Ba0.125Te alloy is obtained by replacing one Ca atom by one Ba atom in the crystal lattice of CaTe. The charge density plot, electronic structure and density of states plots are made and discussed for the alloy. The lower valence band maxima (VBM) and the upper conduction band minima (CBM) of Ca0.875Ba0.125Te alloy is located at
point, ensuing in a direct band gap, whereas in case of parent element CaTe the nature of the band gap is indirect. The characteristic properties of Ca0.875Ba0.125Te alloy is dominated by Te 5p electrons (below the Fermi level) and Ba 4d and Ca 3d electrons (above the Fermi level). The highest sigma and maximum Energy loss of Ca0.875Ba0.125Te happen at lower and higher photon energies, respectively. As a result, Ca0.875Ba0.125Te predicted electrical and optical characteristics demonstrate that it is an appropriate material for use in solar cells and optical devices.