First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites
文献类型：期刊论文
| 作者 | Deng, Weigiao1; Mao, Xin1,2; Sun, Lei1; Wu, Tao1; Chu, Tianshu1; Han, Keli1,3 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2018-04-12 |
| 卷号 | 122期号:14页码:7670-7675 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.8b02448 |
| 文献子类 | Article |
| 英文摘要 | In order to address an all-inorganic halide lead-free perovskite for potential photovoltaic applications, we carried out first-principles calculations of bandgaps of 260 all inorganic halide perovskites belonging to the class ABX(3), with A = Li, Na, K, Rb, Cs, B = Pb, Sn, and Ge, and X = F, Cl, Br, I. Three most common crystal symmetries were chosen, including cubic, tetragonal, and two orthorhombic phases. The bandgap exhibited increase with the decreasing of the anions radius (I, Br, Cl, F) and lowering the symmetry of the structures. With consideration of multiple factors forming perovskites, we reported three all-inorganic lead-free halides perovskites including cubic-KSnCl3, cubic-RbSnCl3, and trigonal-NaGeBr3 as candidates with desirable bandgap (1.24-1.44 eV) for photovoltaic applications. |
| WOS关键词 | SOLAR-CELLS ; HALIDE PEROVSKITES ; PHOTOVOLTAIC APPLICATIONS ; BAND-GAP ; EFFICIENT ; LAYERS ; APPROXIMATION ; PERFORMANCE ; TRIHALIDE ; EXCHANGE |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000430255900013 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169074]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Deng, Weigiao; Han, Keli |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China 3.Shandong Univ, Inst Mol Sci & Engn, Qingdao 266000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Deng, Weigiao,Mao, Xin,Sun, Lei,et al. First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(14):7670-7675. |
| APA | Deng, Weigiao,Mao, Xin,Sun, Lei,Wu, Tao,Chu, Tianshu,&Han, Keli.(2018).First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites.JOURNAL OF PHYSICAL CHEMISTRY C,122(14),7670-7675. |
| MLA | Deng, Weigiao,et al."First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites".JOURNAL OF PHYSICAL CHEMISTRY C 122.14(2018):7670-7675. |
入库方式： OAI收割
来源：大连化学物理研究所
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