Mei-Ling Zhang, Yu-Hong Chen, Cai-Rong Zhang, Gong-Ping Li. Effect of intrinsic defects and copper impurities co-existing on electromagnetic optical properties of ZnO: First principles study [J]. Acta Physica Sinica, 2019, 68(8): 087101-1
- Acta Physica Sinica
- Vol. 68, Issue 8, 087101-1 (2019)
Fig. 1. 2 × 2 × 2 ZnO supercell (where the red components represent the O atoms, gray represents the Zn atoms)2 × 2 × 2的ZnO的超胞 (红色代替O原子, 蓝紫色代替的是Zn原子)
Fig. 2. (a) Band Structures of ZnO; (b) PDOS of ZnO(a) ZnO能带结构图; (b) ZnO分波态密度图
Fig. 3. Structure of crystal cell after optimized: (a) CuZn; (b) CuZn-VO; (c) CuZn-VZn; (d) CuZn-Oi优化后的晶体结构图 (a) CuZn; (b) CuZn-VO; (c) CuZn-VZn; (d) CuZn-Oi
Fig. 4. Band structures (the dotted line in the graph is the Fermi energy level): (a) CuZn; (b) CuZn-VO; (c) CuZn-VZn; (d) CuZn-Oi能带结构图(图中虚线为费米能级) (a) CuZn; (b) CuZn-VO; (c) CuZn-VZn; (d) CuZn-Oi
Fig. 5. PDOS (the dotted line in the graph is the Fermi energy level ): (a) CuZn; (b) CuZn-VO; (c) CuZn-VZn; (d) CuZn-Oi分波态密度(图中虚线为费米能级) (a) CuZn; (b) CuZn-VO; (c) CuZn-VZn; (d) CuZn-Oi
Fig. 6. The imaginary part of the dielectric function of ZnO, CuZn, CuZn-VO, CuZn-VZn, CuZn-OiZnO, CuZn及含不同内在缺陷时(CuZn-VO, CuZn-VZn, CuZn-Oi)介电函数的虚部
Fig. 7. Absorption of CuZn with varying intrinsic defects
有内在缺陷CuZn的吸收光谱
Fig. 8. Reflectivity of CuZn with varying intrinsic defects
有内在缺陷CuZn的反射光谱
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Table 1.
Formation energy of ZnO and CuZn with intrinsic defects (in eV)
ZnO和CuZn缺陷的形成能(单位: eV)
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Table 2.
Band gap and hole concertration
ZnO模型的带隙和空穴浓度
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