First-principles study of group V and VII impurities in SnS2

• The transition level is dependent highly on the atom number in the periodic table.
• Group V atom can create deep acceptor impurity level inside the band gap.
• Group VII atom can create shallow transition level under Sn-rich growth conditions.
• Group VII atom substituting S atom may serve as a promising n-type doping.

Based on density functional theory, the electronic structure, formation energy and transition level of group V and VII atoms-doped SnS2 are investigated by means of first-principles methods. Numerical results show that the formation energy and transition level are dependent highly on the atom number in the periodic table. Group V atom substituting S atom has high formation energy and can create deep acceptor impurity level inside the band gap of SnS2. However, our calculations also show that group VII atom substituting S atom may serve as a promising n-type doping in the SnS2 due to its negative formation energy and shallow transition level under the Sn-rich growth conditions.