First principle insight on physical characteristics of Mn doped BeS compound

Abstract

The electronic, optical and magnetic properties of Be1-xMnxS (x = 3.125%, 6.25%, 12.5% and 18.75%) semiconductors have been performed by PBEsol + GGA approximations. The investigation was done by using full potential-linearized augmented plane wave (FP-LAPW) method with in DFT as implemented in the WIEN2K code. Stability of Be1-xMnxS compounds is confirmed by the heat of enthalpy formation. In electronic properties, the spin-polarized electronic band structure and density of states elucidate the semiconductor nature of material in both spin channels at different concentration of dopant atoms. The nature and origin of ferromagnetism have been observed in term of crystal-field energies, exchange constant and the exchange energies. Optical parameters like extinction coefficient, refractive index, dielectric constant, reflectivity, optical conductivity and absorption coefficient are analyzed which active in visible to ultraviolet region. The refractive index less than unity illustrate that the group velocity of the incident photons is greater than the speed of light. Furthermore, the total magnetic moment of Be1-xMnxS alloys is mainly due to the Mn site with very small contribution of Be and S and increases with increasingconcentration of Mn. Calculated results indicate that the electronic, magnetic and optical properties provide a new route to the experimentalist for the potential applications in optoelectronic and spintronics devices.