Figure 1.

Electronic structures of MoS₂ with and without S-substitution by P and atomic structure of P-substituted MoS₂. The band structures, which are unfolded into the first Brillouin zone of the primitive cell, and corresponding DOS (red for spin up and blue for spin down) of (a) pristine monolayer MoS_2, (b) P-substituted monolayer MoS₂ at charge state of q = 0, and (c) P-substituted monolayer MoS₂ at charge state of q = −1. (d) The atomic structure of P-substituted monolayer MoS₂ is shown, where one S atom (yellow ball) in a 6 × 6 supercell of MoS₂ is replaced by one P atom (blue ball)³⁷.