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The Investigation by the Boltzmann and FP-LAPW Theory for the Calculation of the Optical, Electrical and Transport Properties of ZnSe in the Cubic Phase Zinc-Blende


A. Rachidi , E.H. Atmani , N. Fazouan , M. Boujnah , Z. Mahhouti
Abstract

The structural, optical and electrical properties of the mono-chalcogenide zinc (ZnSe) crystallized in the Zinc-blende (B3) phase, have been studied by the first principle calculations which appealed at the Density functional theory (DFT) using the full potential linearized augmented plane wave (FP-LAPW) method. The optimal structure was determined by studying the variation of energy as a function of the volume of the unit cell. The Optical parameters of the optimized structure, such as dielectric function, refractive index, optical conductivity, absorption, reflectivity, extinction coefficient, eloss function (Electron Energy Loss Spectroscopy) and transmission energy were calculated and analyzed using the exchange-correlation energy (Exc) in the framework of the generalized gradient approximation (GGA) with the Wu, Cohen (WC) parameterization. From our results of the optical properties of ZnSe in the B3 phase, it is noted that the optical band gap calculated by the GGA-wc approximation is underestimated compared to the experimental band gap. However, we used other functionalities such as the correction mBJ (The modified Becke-Johnson functional) implemented in the WIEN2k code. We calculated the electrical and transport properties of our pure system ZnSe in the framework of the Boltzmann theory and the approximation of the relaxation time constant with the BoltzTraP program. During our calculations, we showed that if the temperature increases, the electrical conductivity increases proportionally. Our results conform with experiment results and can be exploited in several applications in optoelectronic and photovoltaic devices.

Volume 11 | 05-Special Issue

Pages: 459-474