Table 1 Bader charge analysis of pristine ReS2 and N-doped ReS2 with different doping contents and sites

From: Nitrogen-doping induces tunable magnetism in ReS2

Model

Substitutional energy (eV)

Total magnetic moment (μB)

Bader charge (e)

Pristine ReS2

–

0

–

Edge Sites

0.0936

0.9911

6.4368

1N

0.1296

0.9992

6.2392

2N

0.0657

2.0004

6.2564

3N

0.0990

0.9998

6.2565

  1. Magnetic moment per cell (in μB), to the dopant obtained from the Bader charge analysis, substitution energy of N atom (in eV) and Bader charge of N atom (in eV) calculated for different concentrations of nitrogen contents in N doped ReS2. The charges on N atoms at the in-plane sites increased from 6.2392 e to 6.2565 e, representing the electron accepting of N atoms. The charges on N atom at the edge site exhibited a much larger value of 6.4368 e. Meanwhile, it was preferential for nitrogen to substitute the edge sites than the in-plane sites, where the former (0.0936 eV) one possessed a smaller substitutional energy than the latter (0.1296 eV), agree well with the XPS results
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