First-principles studies on substitutional doping by group IV and VI atoms in the two-dimensional arsenene

Highlights: • Effects of group IV and VI dopants are obvious on electronic structures in the arsenene nanosheets. • C, Si, Ge and O substituting As induce deeper impurity states and with total magnetic moment 1 μB. • Te substituting As atom is the most possible n-type doping due to the shallow transition level. - Abstract: The electronic characteristics of group IV and VI atoms-doped arsenene are investigated by means of first-principles methods. The results show that the influences of group IV and VI impurities are obvious on electronic structures in the arsenene. The spin-up and spin-down states induced by C, Si, Ge and O substituting As atoms lie on the both sides of Fermi level in the arsenene, and induce deeper impurity states with total magnetic moment 1 μB. However, Te substituting As atom is the most possible n-type doping due to the shallowest transition level. These results are useful to further investigate experimentally the electronic structures and magnetic properties of group IV and VI atoms-doped arsenene nanosheets.