Ab initio full-potential study of the fundamental properties of chalcopyrite semiconductors XPN2 (X = H, Cu)

Abstract

This article reports the electronic, optical and structural properties of XPN2 (X = H, Cu) chalcopyrite semiconductors by implying the density functional theory (DFT) with full potential linearized augmented plane wave plus local orbitals (APW+lo) method. The calculated electronic and structural parameters such as energy band gap, anion displacement, tetragonal ratio and lattice parameters have shown good agreement with the previous experimental and theoretical results. The optical properties are described by calculating the absorption coefficients, dielectric function along with real and imaginary part of the dielectric function. Voigt-Reuss-Hill approximations are used to calculate the set of macroscopic elastic moduli including average elastic wave velocity, Young, shear and bulk moduli, Debye temperature and Poisson’s coefficient for chalcopyrite CuPN2 and HPN2. Finally, the semi-classical Bolzmann theory is applied with BolzTrap code to compute the transport properties such as thermal electrical conductivity, figure of merit and Seebeck coefficient for these materials.