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 | |
Ma, ZQ; Pan, H.; Wong, Pak Kin | |
2016-11-01 | |
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 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 |
Keyword | Sn-based Organic-inorganic Halide Perovskites Solar-energy Harvesting Electronic Properties Carrier Effective Mass And First-principles Calculation |
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 |
The Source to Article | PB_Publication |
Scopus ID | 2-s2.0-84982976186 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | Faculty of Science and Technology INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING DEPARTMENT OF ELECTROMECHANICAL ENGINEERING |
Corresponding Author | Pan, 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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