Theoretical investigation on defect induced changes in electronic structure and magnetism of Eu-doped In2S3

Abstract

Using density functional theory calculations, the effects of various point defects, including indium vacancy (VIn) and europium doping (EuIn), on the crystal structure, electronic structure and magnetic properties of Eu-doped In2S3 have been investigated. The magnetic origin of the system, especially the contribution of each atomic orbit, is analyzed through the state density of spin polarization. The total magnetic moment of EuIn, VIn and EuIn + VIn systems are 0.267, 1.900 and 2.063 μB, respectively. Our results show that the introduction of Eu doping and In vacancy defects induce impurity energy levels. This impurity band is mainly formed by Eu-4f orbitals, which are also spin polarised and hybridised with S-3p orbitals. The calculated defect formation energies of EuIn, VIn and EuIn + VIn systems are −12.30, 1.67 and −4.05 eV, respectively. This work provides theoretical guidance for designing unique spintronic materials, which can promote the development of spintronic applications.