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论文成果
Decisive effects of atomic vacancies and structural ordering on stable phases and band structures in copper–gallium–chalcogenide compounds
- 发布时间：2021-01-22
- 点击次数：
- 影响因子：2.745
- DOI码：10.1088/1361-648X/abc945
- 所属单位：中国矿业大学
- 教研室：材料与物理学院
- 发表刊物：Journal of Physics: Condensed Matter.
- 刊物所在地：英国
- 项目来源：国家自然科学基金
- 关键字：atomic vacancies, disordered alloys, Monte Carlo methods, phase transition, electronic properties
- 摘要：Atomic vacancies usually exist in the Cu-Ga-S ternary system, except for chalcopyrite CuGaS2 as a promising light-harvesting material for solar cells, and are expected to have decisive effects on the structure stability and electronic structure. We demonstrate that ordered arrangements of the straight lines locally formed by atomic vacancies prefer a stable structure through lowering the formation energy. Accidentally, we confirm that a metastable van der Waals P2(1)/c-Cu2S phase shares better optical properties than newly-found ground-state P4(2)-Cu2S, and possesses the photovoltaic-potentially direct band gap of 1.09 eV. We find anomalous changes in band gap induced by varying chemical composition and applying pressure, according to the variation in p-d coupling between S and Cu atoms. Our Monte Carlo simulations together with the special quasirandom structures further suggest that the band gap of CuGaS2 can be tuned continuously from 2.51 eV for the chalcopyrite phase to 0.13 eV for the fully disordered configuration by controlling the degree of ordering, which determined by the synthesis temperature and annealing time experimentally.
- 第一作者：陈茜
- 合写作者：刘文杰
- 论文类型：期刊论文
- 通讯作者：段益峰
- 论文编号：075401
- 学科门类：理学
- 一级学科：物理学
- 卷号：33
- 期号：7
- 页面范围：075401:1-9
- ISSN号：0953-8984
- 是否译文：否
- 发表时间：2021-01-20
- 收录刊物：SCI
- 发布期刊链接：https://doi.org/10.1088/1361-648X/abc945