Acta Physica Sinica, Volume. 68, Issue 24, 246301-1(2019)
Fig. 1. (a) Atomic structures, (b) band structure and density of states (DOS) of the g-ZnO primitive unit cell. The valence band maximum of g-ZnO is referred to 0 eV.理想g-ZnO的(a)晶体结构以及(b)能带和态密度, 其中g-ZnO价带顶对齐到0 eV
Fig. 2. Atomic structures of the g-ZnO supercells: (a) Ideal g-ZnO; (b) VO_g-ZnO; (c) NO_g-ZnO; (d) N atom at hollow site; (e) N atom on top of Zn atom; (f) N atom on top of O atom. 空位及掺杂超胞体系的几何结构示意图 (a) VZn_g-ZnO; (b) VO_g-ZnO; (c) NO_g-ZnO; (d) N原子吸附在六元环中心上方; (e) N原子吸附在Zn原子上方; (f) N原子吸附在O原子上方
Fig. 3. Total density of states and partial density of states: (a) VZn_g-ZnO; (b) VO_g-ZnO; (c) NO_g-ZnO; (d) N@g-ZnO. The valence band maximum of g-ZnO is referred to 0 eV. 总态密度和分波态密度 (a) VZn_g-ZnO; (b) VO_g-ZnO; (c) NO_g-ZnO; (d) N@g-ZnO; 其中g-ZnO的价带顶对齐到0 eV
Fig. 4. Band structure of (a) VZn_g-ZnO; (b) VO_g-ZnO; (c) NO_g-ZnO; (d) N@g-ZnO. The valence band maximum of g-ZnO is referred to 0 eV. 能带结构 (a) VZn_g-ZnO; (b) VO_g-ZnO; (c) NO_g-ZnO; (d) N@g-ZnO; 其中g-ZnO的价带顶对齐到0 eV
Fig. 5. Molecular orbital diagrams: (a) VZn_g-ZnO supercell, O energy level splitting and electron filling; (b) NO_g-ZnO supercell, p-orbital splitting and electron filling; (c) N@g-ZnO supercell, p-orbital splitting and electron filling. 分子轨道 (a) VZn_g-ZnO体系, O能级劈裂及电子填充示意图; (b) NO_g-ZnO体系, p轨道分裂及电子填充示意图; (c) N@g-ZnO体系, p轨道分裂及电子填充示意图
Fig. 6. Spin density of (a) VZn_g-ZnO, (b) VO_g-ZnO, (c) NO_g-ZnO, and (d) N@g-ZnO supercells, respectively. Cyan is spin up and yellow is spin down. 自旋密度图, 其中青色区域是自旋向上, 黄色区域是自旋向下 (a) VZn_g-ZnO体系的自旋密度; (b) VO_g-ZnO体系的自旋密度; (c) NO_g-ZnO体系的自旋密度; (d) N@g-ZnO体系的自旋密度
Fig. 7. Optical absorption spectra of ideal g-ZnO and the defective supercell systems.理想g-ZnO及具有空位、掺杂的超胞体系的光学吸收谱
Structure parameters and binding energy of N-doped g-ZnO monolayer.
N掺杂g-ZnO单层的结构参数和结合能
Structure parameters and binding energy of N-doped g-ZnO monolayer.
N掺杂g-ZnO单层的结构参数和结合能
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Magnetic moment of N-doped g-ZnO monolayer.
N掺杂g-ZnO单层的磁矩
Magnetic moment of N-doped g-ZnO monolayer.
N掺杂g-ZnO单层的磁矩
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Bing-Quan Huang, Tie-Ge Zhou, Dao-Xiong Wu, Zhao-Fu Zhang, Bai-Kui Li.
Received: Aug. 20, 2019
Accepted: --
Published Online: Sep. 17, 2020
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