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

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 mu B, 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.

Automated summary

Using density functional theory calculations, the effects of various point defects on the crystal structure, electronic structure and magnetic properties of Eu-doped In2S3 have been studied. The introduction of Eu doping and In vacancy defects induce impurity energy levels, mainly contributed by Eu-4f orbitals and hybridized with S-3p orbitals. This work provides theoretical guidance for designing unique spintronic materials.