Characters of group V and VII atoms doped WSe2 monolayer

Abstract

We have investigated electronic and magnetic properties of n- and p-type impurities by means of group V and VII atoms substituting selenium in WSe2 monolayer based on density functional theory. Our results show that N, P and As substitutions indicate p-type doping and F, Cl, Br and I substitutions indicate n-type doping. Moreover, some atoms of group V and VII can induce magnetic moment, and the magnetic moment mainly originates from p orbital of the dopant and d orbital of the neighbor W atoms. N-, P-, F- (or Br-doped) WSe2 exhibit magnetic nanomaterial (or magnetic metallic) features, Cl- and As-doped systems show no-magnetic metal and I-doped system exhibits half-metallic (HM) properties. The biggest magnetic moment is 0.846 μB of F-doped system. The formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate group V and VII atoms into WSe2 monolayer under W-rich experimental conditions. The formation energy of the F-doped system is the lowest and the next lowest formation energy is obtained in the N-doped system. These results are useful for understand characteristics of n- and p-doped WSe2 nanostructures.