Impurity characteristics of group V and VII element-doped two-dimensional ZrSe2 monolayer

Through first-principles calculations, we investigate the electronic structures, formation energy and transition level of the selected group V and VII impurities in the two-dimensional ZrSe2 monolayer. Our results indicate that group V and VII atoms substituting Se atom can be easier under Zr-rich experiment conditions. Moreover, group V element substituting doping can induce p-type carrier due to their negative formation energy and shallow transition level, while group VII doping can not be effective to induce the n-type impurities. In particular, N substituting Se exhibits the lowest formation energy and shallowest transition level, which indicates that N impurities can offer effective p-type carriers in the ZrSe2 monolayer.