Residential College | false |
Status | 已發表Published |
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 | |
2016-11 | |
Source Publication | Journal of Electronic Materials |
ISSN | 0361-5235 |
Volume | 45Issue: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 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. |
Keyword | Carrier Effective Mass Electronic Properties First-principles Calculation Sn-based Organic–inorganic Halide Perovskites Solar-energy Harvesting |
DOI | 10.1007/s11664-016-4822-9 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Engineering ; Materials Science ; Physics |
WOS Subject | Engineering, Electrical & Electronic ; Materials Science, Multidisciplinary ; Physics, Applied |
WOS ID | WOS:000385021300057 |
Scopus ID | 2-s2.0-84982976186 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF ELECTROMECHANICAL ENGINEERING INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | HUI PAN |
Affiliation | 1.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 Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
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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