Figure 8
Cell structures and electronic properties of the Zn3N2 systems under consideration. A primitive unit cell of (a) stoichiometric Zn3N2, (b) non-stoichiometric Zn3N2 (with a nitrogen vacant site, VN), and (c) O-doped Zn3N2 (with oxygen replacing the VN site). The yellow filled area represents the iso-surface with an electron density of 0.04 e/Å3. The density of states (DOS) of non-stoichiometric Zn3N2 and O-doped Zn3N2 are presented in (d,e), respectively. The dotted vertical lines denote the locations of the Fermi level in each case.
