Insight into thermodynamic, optoelectronic, and magnetic characteristics of V doped BeSe

Abstract

In present work, the magnetic and optoelectronic features of Be1-xVxSe (x = 6.25%, 12.5%, 18.75%, 25%) alloys are explored utilizing full potential linearized augmented plane wave (FP-LAPW) scheme based on spin dependent density functional theory (DFT). The analysis of spin-dependent electronic properties of V doped BeSe corroborated the half metallic ferromagnetism (HMF) at all V concentrations; spin-up version displays the metallic nature and spin dn channel represents the semiconductor character. The computed total magnetic moment (MTot) is found to be 3.00575, 3.00386, 3.00099 and 3.00023 μB at 6.25%, 12.5%, 18.75%, 25% doping concentrations, respectively, mainly arisen from V-3d state electrons ensured through spin magnetic density. Besides, dielectric function dependent optical properties (extinction coefficient, absorption coefficient, refractive-index, optical conductivity, and reflectivity) are also investigated within range of 0 ˗ 10 eV and obtained high absorption and low reflectance of the considered system in UV region. The overall analysis demonstrated studied material as a potential contender for utilization in spintronics and optoelectronics.