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A First-Principles Study on the Structural and Electronic Properties of Sn-Based Organic–Inorganic Halide Perovskites
ZI-QIAN MA1; HUI PAN1; PAK KIN WONG2
2016-08-04
Source PublicationJournal of Electronic Materials
ISSN03615235
Volume45Issue:11Pages:5956-5966
Other 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 MASnX and FASnX (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, depending on the orientation of the molecule. 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 due to narrowed band gap and reduced carrier effective mass. These Sn-based organic–inorganic halide perovskites may find applications in solar energy harvesting with improved performance.

KeywordCarrier Effective Mass Electronic Properties First-principles Calculation Sn-based Organic–inorganic Halide Perovskites Solar-energy Harvesting
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
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Cited Times [WOS]:17   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionDEPARTMENT OF ELECTROMECHANICAL ENGINEERING
Affiliation1.Institute of Applied Physics and Materials Engineering, Faculty of Science and Technology, University of Macau, Taipa, Macao SAR, People’s Republic of China
2.Department of Electromechanical Engineering, Faculty of Science and Technology, University of Macau, Taipa, Macao SAR, People’s Republic of China
First Author AffilicationFaculty of Science and Technology
Recommended Citation
GB/T 7714
ZI-QIAN MA,HUI PAN,PAK KIN WONG. 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 ZI-QIAN MA,HUI PAN,&PAK KIN WONG.(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 ZI-QIAN MA,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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