Orthorhombic structure and optoelectronic properties of 3d transition metal diantimonides TMSb2 (TM2+ = V, Cr, Fe)

Abstract

Inorganic transition-metal materials have attracted widespread attention in the field of opto-spintronics technology due to their unique optical and electronic structures. Tuning the physical properties of diantimonide materials by introducing 3d transition-metal (TM) elements is an effective means to obtain functional compounds to be applicable in the field of optoelectronics devices. In this regard, based on ab-initio calculations, we have investigated the structural, electronic and optical properties of diantimonides TMSb2 (TM = V, Cr, Fe) according to the density functional theory (DFT) executed in Wien2k package. The Perdew-Burke-Ernzerhof (PBE) functional under generalized gradient approximation (GGA) and (GGA + U) are adopted to carry out the exchange correlation calculations. Our DFT results demonstrate that TMSb2 crystalize in marcasite structure with orthorhombic symmetry (S.G.: Pnnm, #58, Z = 2). Utilizing the PBE-GGA and PBE-GGA + U methods, we calculated the band structure, as well as the total density of states and partial density of states, which confirm that the TMSb2 materials exhibit ferromagnetic metallic behavior. In addition, the optical properties are investigated as a function of photon energy and we found that TMSb2 show favourable absorption, conductivity, refractivity, and reflectivity. The high optoelectronic responses at the low energies make TMSb2 promising materials for optoelectronics applications.

Keywords

• Transition-metal materials
• Diantimonides TMSb2
• Crystal structure
• Electronic properties
• Optical properties
• FP-APLW method