Electronic structures of p-type impurity in ZrS2 monolayer

Based on density functional theory, we studied the electronic structures, formation energy and transition level of group V atoms-doped two-dimensional ZrS2 monolayer. Numerical results showed that the characteristics of the impurity states depend highly on the atomic size of the impurity atom. The formation energy and transition level increase monotonously with increasing group atom number in the periodic table. The p-type defect states are induced by group V atom substituting for the S atom in the ZrS2 monolayer. In particular, the results show that N impurity may offer effective p-type carriers in the ZrS2 nanosheets and be easily realized under Zr-rich experimental conditions.