Electronic structure, elastic and thermal properties of semiconductor GaX (X = N, P, As, Sb) with zinc blende from first-principles calculation

Abstract

The band structure, density of states, elastic properties and thermal properties of semiconductor GaX (X = N , P , As , Sb ) with zinc blende were calculated by using the first principle plane-wave pseudo-potential methods based on density functional theory (DFT). The band structure and density of states for GaN , GaP , GaAs and GaSb show that GaX compounds are semiconductors with a direct band gap of 1.542, 1.445, 0.34 and 0.257 eV, respectively. The elastic constants and modulus are calculated showing that GaX are mechanically stable and GaN has the largest modulus. The anisotropy factor, internal-strain parameter, shear to bulk modulus and Poisson's ratio are also calculated indicating that GaX exhibit a brittle, anisotropic and plastic character. The dependencies of the Debye temperature, heat capacity, enthalpy, the entropy and free energy on temperature are also investigated. Comparisons with the available experiment and other theoretical calculation show reasonable agreement.