Spin-induced transition metal (TM) doped SnO2 a dilute magnetic semiconductor (DMS): A first principles study

A density functional theory (DFT) employing generalized gradient approximation (GGA) has been used to study the electronic and magnetic properties of Mo doped SnO2. The presence of symmetric density of states (DOS) and direct band gap in Sn1-xMoxO2 (at x = 0.00) predicts this material to be a direct band gap semiconductor. The substitution of Mo atoms on the Sn sites induced a spin functionality on the DOS. The Mo impurities played an important role in facilitating the hybridization between Mo-d and O-p orbitals. The p - d hybridization gives an antisymmetric DOS at the E-F by creating spin splitting at Mo-d states. The higher value of energy spin splitting is responsible for the partial magnetic moment at Mo site. In all composition except at x = 0.0, wide band gaps are preserved at the spin down region and a metallic characteristic at the spin up region, confirm its metal-semiconductor hybrid property. These type of materials exhibit 100% spin polarization at the E-F, which can be a potential candidate for electron-spin based futuristic devices.