Fig. 1
From: Metal-Free Half-Metallicity in B-Doped gh-C3N4 Systems
a Schematic representation of pristine gh-C3N4. There are two inequivalent C atoms (C1 and C2) and three inequivalent N atoms (N1, N2, and N3). b The tetragonal 28 a.u. cell of gh-C3N4 is used here to simulate the B-doped gh-C3N4 system (corresponding to 8.33% doping concentration). The black dashed circles indicate the possible B doping sites. c, d The optimized structures of BC1@gh-C3N4 and BC2@gh-C3N4, respectively. Distributions of charge density of spin-up state minus spin-down state for BC1@gh-C3N4 and BC2@gh-C3N4 are also shown here. The red and blue colors label the spin-up and spin-down charges, respectively