Band structure engineering and defect control of oxides for energy applications

doi:10.1088/1674-1056/27/11/117104

中国物理B ›› 2018, Vol. 27 ›› Issue (11): 117104-117104.doi: 10.1088/1674-1056/27/11/117104

所属专题： TOPICAL REVIEW — Physics research in materials genome

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Band structure engineering and defect control of oxides for energy applications

Hui-Xiong Deng(邓惠雄), Jun-Wei Luo(骆军委), Su-Huai Wei(魏苏淮)

1 State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China;
2 University of Chinese Academy of Sciences, Beijing 100049, China;
3 Beijing Computational Science Research Center, Beijing 100193, China

收稿日期:2018-05-31 修回日期:2018-08-20 出版日期:2018-11-05 发布日期:2018-11-05
通讯作者: Su-Huai Wei E-mail:suhuaiwei@csrc.ac.cn
基金资助:
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).

Band structure engineering and defect control of oxides for energy applications

Hui-Xiong Deng(邓惠雄)^1,2, Jun-Wei Luo(骆军委)^1,2, Su-Huai Wei(魏苏淮)³

1 State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China;
2 University of Chinese Academy of Sciences, Beijing 100049, China;
3 Beijing Computational Science Research Center, Beijing 100193, China

Received:2018-05-31 Revised:2018-08-20 Online:2018-11-05 Published:2018-11-05
Contact: Su-Huai Wei E-mail:suhuaiwei@csrc.ac.cn
Supported by:
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).

摘要/Abstract

摘要：

Metal oxides play an essential role in modern optoelectronic devices because they have many unique physical properties such as structure diversity, superb stability in solution, good catalytic activity, and simultaneous high electron conductivity and optical transmission. Therefore, they are widely used in energy-related optoelectronic applications such as photovoltaics and photoelectrochemical (PEC) fuel generation. In this review, we mainly discuss the structure engineering and defect control of oxides for energy applications, especially for transparent conducting oxides (TCOs) and oxide catalysts used for water splitting. We will review our current understanding with an emphasis on the contributions of our previous theoretical modeling, primarily based on density functional theory. In particular, we highlight our previous work:(i) the fundamental principles governing the crystal structures and the electrical and optical behaviors of TCOs; (ii) band structures and defect properties for n-type TCOs; (iii) why p-type TCOs are difficult to achieve; (iv) how to modify the band structure to achieve p-type TCOs or even bipolarly dopable TCOs; (v) the origin of the high-performance of amorphous TCOs; and (vi) band structure engineering of bulk and nano oxides for PEC water splitting. Based on the understanding above, we hope to clarify the key issues and the challenges facing the rational design of novel oxides and propose new and feasible strategies or models to improve the performance of existing oxides or design new oxides that are critical for the development of next-generation energy-related applications.

关键词: band-structure engineering, defect control, oxides, density functional theory

Abstract:

Key words: band-structure engineering, defect control, oxides, density functional theory

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

74.62.Dh (Effects of crystal defects, doping and substitution) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 77.84.Bw (Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.)

邓惠雄, 骆军委, 魏苏淮. Band structure engineering and defect control of oxides for energy applications[J]. 中国物理B, 2018, 27(11): 117104-117104.

Hui-Xiong Deng(邓惠雄), Jun-Wei Luo(骆军委), Su-Huai Wei(魏苏淮). Band structure engineering and defect control of oxides for energy applications[J]. Chin. Phys. B, 2018, 27(11): 117104-117104.

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Band structure engineering and defect control of oxides for energy applications

Band structure engineering and defect control of oxides for energy applications

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