Table 2 Spin moments in the TM impurity (S M) and the nearest phosphorus neighbors (S P1 and S P2) for different substitutional TMs in black and blue phosphorenes
Doped-atom | S M (μB) | S P1 (μB) | S P2 (μB) | S tot (μB) | E g (eV) | |
|---|---|---|---|---|---|---|
Black-P | Sc | 0.00 | 0.97 (1.36) | |||
Ti | 0.986 | –0.014 | –0.017 | 1.00 | 0.36 (0.90) | |
V | 1.977 | –0.001 | –0.002 | 2.00 | 0.07 (0.09) | |
Cr | 3.082 | –0.076 | –0.085 | 3.00 | 0.72 (0.93) | |
Mn | 2.207 | –0.053 | –0.060 | 2.00 | 0.39 (0.82) | |
Fe | 1.097 | –0.036 | –0.019 | 1.00 | 0.27 (0.90) | |
Co | 0.00 | 0.61 (1.08) | ||||
Ni | 0.953 | 0.064 | –0.007 | 1.00 | 0.09 (0.46) | |
Blue-P | Sc | 0.00 | 1.35 (1.59) | |||
Ti | 0.992 | –0.020 | –0.020 | 1.00 | 0 (0.73) | |
V | 2.032 | –0.055 | –0.055 | 2.00 | 0.15 (0.47) | |
Cr | 3.147 | –0.083 | –0.083 | 3.00 | 0.91 (1.63) | |
Mn | 1.954 | –0.032 | –0.020 | 2.00 | 0.12 (0.73) | |
Fe | 1.247 | –0.044 | –0.044 | 1.00 | 0.35 (0.91) | |
Co | 0.00 | 0.69 (1.12) | ||||
Ni | 0.967 | 0.039 | 0.039 | 1.00 | 0 (0) |