Band structure engineering and defect control of oxides for energy applications*

Project supported by the National Key Research and Development Program of China (Grant No. 2016YFB0700700), the Science Challenge Project, China (Grant No. TZ20160003), and the National Natural Science Foundation of China (Grant Nos. 51672023, 11474273, 11634003, and U1530401). H. X. D. was also supported by the Youth Innovation Promotion Association of Chinese Academy of Sciences (Grant No. 2017154).

Deng Hui-Xiong1, 2, Luo Jun-Wei1, 2, Wei Su-Huai3, †
       

(color online) Charge densities of CBM for (a) ZnO and (b) SnO2. Projected band structures near the CBM for (c) ZnO and (d) SnO2. CBM states that are from cation (anion) s states are indicated by blue open circles (red filled circles), while VBM states that are from anion p states are indicated by black open circles. The size of the circle indicates the relative magnitude of the contribution, and the Fermi energy is set to zero. (e) Schematic plot of the band coupling model of ZnO. Cited from Ref. [20].