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A First-Principles Study on the Structural and Electronic Properties of Sn-Based Organic-Inorganic Halide Perovskites
Ma, ZQ; Pan, H.; Wong, Pak Kin
2016-11-01
Source PublicationJournal of Electronic Materials
ISSN0361-5235
Volume45Issue:11Pages:5956-5966
Abstract

Organic-inorganic halide perovskites have attracted increasing interest on solar-energy harvesting because of their outstanding electronic properties. In this work, we systematically investigate the structural and electronic properties of Sn-based hybrid perovskites MASnX3 and FASnX3 (X = I, Br) based on density-functional-theory calculations. We find that their electronic properties strongly depend on the organic molecules, halide atoms, and structures. We show that there is a general rule to predict the band gap of the Sn-based hybrid perovskite: its band gap increases as the size of halide atom decreases as well as that of organic molecule increase. The band gap of high temperature phase (cubic structure) is smaller than that of low temperature phase (orthorhombic structure). The band gap of tetragonal structure (medium-temperature phase) may be larger or smaller than that of cubic phase. Tunable band gap within a range of 0.73 ~ 1.53 eV can be achieved by choosing halide atom and organic molecule, and controlling structure. We further show that carrier effective mass also reduces as the size of halide atom increases and that of molecule decreases. By comparing with Pb-based hybrid perovskites, the Sn-based systems show enhanced visible-light absorption and carrier mobility du

KeywordSn-based Organic-inorganic Halide Perovskites Solar-energy Harvesting Electronic Properties Carrier Effective Mass And First-principles Calculation
DOI10.1007/s11664-016-4822-9
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaEngineering ; Materials Science ; Physics
WOS SubjectEngineering, Electrical & Electronic ; Materials Science, Multidisciplinary ; Physics, Applied
WOS IDWOS:000385021300057
The Source to ArticlePB_Publication
Scopus ID2-s2.0-84982976186
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Citation statistics
Document TypeJournal article
CollectionFaculty of Science and Technology
INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
DEPARTMENT OF ELECTROMECHANICAL ENGINEERING
Corresponding AuthorPan, H.
Recommended Citation
GB/T 7714
Ma, ZQ,Pan, H.,Wong, Pak Kin. A First-Principles Study on the Structural and Electronic Properties of Sn-Based Organic-Inorganic Halide Perovskites[J]. Journal of Electronic Materials, 2016, 45(11), 5956-5966.
APA Ma, ZQ., Pan, H.., & Wong, Pak Kin (2016). A First-Principles Study on the Structural and Electronic Properties of Sn-Based Organic-Inorganic Halide Perovskites. Journal of Electronic Materials, 45(11), 5956-5966.
MLA Ma, ZQ,et al."A First-Principles Study on the Structural and Electronic Properties of Sn-Based Organic-Inorganic Halide Perovskites".Journal of Electronic Materials 45.11(2016):5956-5966.
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