Fig. 3.
Structure models of a BCN and d Zn-PCN. b, e Calculated band structures and c, f corresponding DOS of BCN and Zn-PCN, respectively. g Electrostatic potentials of BCN (002) plane and Zn-PCN (002) plane. h Differential charge density map of Zn-PCN. The iso-surface value is 0.012 e Å−3. The yellow and cyan regions represent net electron accumulation and depletion, respectively. The gray, blue and yellow spheres represent the C, N and Zn atoms, respectively