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First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites
Mao, Xin1,2; Sun, Lei1; Wu, Tao1; Chu, Tianshu1; Deng, Weigiao1; Han, Keli1,3
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2018-04-12
ISSN1932-7447
DOI10.1021/acs.jpcc.8b02448
Volume122Issue:14Pages:7670-7675
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordSOLAR-CELLS ; HALIDE PEROVSKITES ; PHOTOVOLTAIC APPLICATIONS ; BAND-GAP ; EFFICIENT ; LAYERS ; APPROXIMATION ; PERFORMANCE ; TRIHALIDE ; EXCHANGE
AbstractIn 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.
Language英语
WOS IDWOS:000430255900013
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/169075
Collection中国科学院大连化学物理研究所
Corresponding AuthorDeng, Weigiao; Han, Keli
Affiliation1.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
Recommended Citation
GB/T 7714
Mao, Xin,Sun, Lei,Wu, Tao,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 Mao, Xin,Sun, Lei,Wu, Tao,Chu, Tianshu,Deng, Weigiao,&Han, Keli.(2018).First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites.JOURNAL OF PHYSICAL CHEMISTRY C,122(14),7670-7675.
MLA Mao, Xin,et al."First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites".JOURNAL OF PHYSICAL CHEMISTRY C 122.14(2018):7670-7675.
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