Structural, elastic, electronic and optical properties of new layered semiconductor BaGa2P2

Abstract We report the results of a detailed first-principles based density functional theory study of the structural, elastic, electronic and optical properties of a recently synthesized layered semiconductor BaGa 2 P 2 . The optimized structural parameters are in excellent agreement with the experimental structural findings, which validates the used theoretical method. The single crystal and polycrystalline elastic constants are numerically estimated using the strain–stress method and Voigt–Reuss–Hill approximations. Predicted values of the elastic constants suggest that the considered material is mechanically stable, brittle and very soft material. The three-dimensional surface and its planar projections of Young’s modulus are visualized to illustrate the elastic anisotropy. It is found that Young’s modulus of BaGa 2 P 2 show strong dependence on the crystallographic directions. Band structure calculation reveals that BaGa 2 P 2 is a direct energy band gap semiconductor. The effective masses of electrons and holes at the minimum of the conduction band and maximum of the valence band are numerically estimated. The density of state, charge density distribution and charge transfers are calculated and analyzed to determine the chemical bonding nature. Dielectric function, refractive index, extinction coefficient, absorption coefficient, reflectivity and electron-loss energy function spectra are computed for a wide photon energy range up to 20 eV. Calculated optical spectra exhibit a noticeable anisotropy.