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论文成果
Predicting copper gallium diselenide and band structure engineering through order-disordered transition
- 发布时间：2021-01-22
- 点击次数：
- 影响因子：3.98
- DOI码：10.1103/PhysRevMaterials.3.125405
- 所属单位：材料与物理学院
- 发表刊物：Physical Review Materials
- 项目来源：国家自然科学基金
- 摘要：Chalcopyrite CuGaSe2 has been widely studied as a promising light-harvesting material for solar cells, but new stable phases and compounds with other stoichiometries of the Cu-Ga-Se ternary systems could have more desirable properties and their optoelectronic properties could be engineered by controlling the degree of disorder. Employing an ab initio evolutionary variable-composition search and Monte Carlo simulations based on the special quasirandom structures, we identified several stable phases of Cu2Se, Ga2Se3, and their alloys CuGaSe2, CuGa3Se5, CuGa5Se8, and Cu(4)Ga(2)Se(5 )at ambient and high pressures. Computed electronic band structures of these alloys indicate that they are semiconductors with direct band gaps ranging from 0.77 eV of Cu4Ga2Se5 to 2.11 eV of CuGa3Se5. Our results disclose anomalous changes in band gap induced by varying chemical composition and applying high pressure, due to the variation in p-d coupling between Se and Cu atoms. Furthermore, the band gap of CuGaSe2 can vary continuously from 1.64 eV for the ordered chalcopyrite structure to 0.23 eV for the fully disordered structure; thus optical absorption spectra in these alloys could be tuned by controlling the synthesis temperature and annealing time, which determine the degree of ordering.
- 第一作者：刘文杰
- 合写作者：梁汉普
- 论文类型：期刊论文
- 通讯作者：段益峰,Zhigang Wu
- 学科门类：理学
- 一级学科：物理学
- 卷号：3
- 期号：12
- 页面范围：125405
- 是否译文：否
- 发表时间：2019-12-24
- 收录刊物：SCI
- 发布期刊链接：https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.3.125405