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

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 & mu;B 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.