Half-metallicity and optoelectronic properties of V-doped zincblende ZnS and CdS alloys

Abstract

In this paper, spin-polarized density functional calculations on the structural, electronic, optical and magnetic properties of the zincblende structure of the Zn1-xVxS and Cd1-xVxS alloys at x = 0.25 in the ferromagnetic (FM) ordering has been investigated. The study is accomplished using the full-potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) self-consistent scheme of calculations. To incorporate the exchange correlation component in the total energy calculations of the crystal, Perdew-Burke and Ernzerhof (PBE) parameterization for the generalized gradient approximation (GGA) and GGA+U are employed. Basically, for both alloys, to address their structural properties, we calculated their equilibrium lattice constants, bulk moduli as well as pressure derivatives. In general, from the analysis of the obtained electronic band structure of these alloys, the half-metallic nature of Zn0.75V0.25S and nearly half-metallic nature of the Cd0.75V0.25S alloy are demonstrated. The plotted density of states (DOS) curves project spin-exchange splitting energy x(d) and x(pd) as generated by V-3d states. It has been clearly evident that the effective potential results for the spin-down case are more striking than for the spin-up case. In order to describe the magnetic behavior of these alloys, the exchange constants N0α (valence band) and N0β (conduction band) as well as the magnetic moment values are estimated. The calculated results of the magnetic moment show that the main source in the reduction of the local magnetic moment of V in the alloys in comparison with its free value is a p-d orbital hybridization and partial transfer to nonmagnetic sites of (Zn, S) and (Cd, S) in Zn0.75V0.25S and Cd0.75V0.25S alloys. In addition, a study concerning optical properties, such as the refractive index, reflectivity and absorption coefficients is performed to determine their potential for optical and optoelectronic devices.