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Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self-Trapping in Photovoltaic Antimony Chalcogenides

文献类型：期刊论文

作者Tao, Weijian1; Zhu, Leilei2; Li, Kanghua3,4; Chen, Chao3,4; Chen, Yuzhong1; Li, Yujie1; Li, Xufeng1; Tang, Jiang3,4; Shang, Honghui2; Zhu, Haiming1,5
刊名ADVANCED SCIENCE
出版日期2022-06-26
页码9
关键词antimony chalcogenides carrier self-trapping electron-phonon interaction
DOI10.1002/advs.202202154
英文摘要V-VI antimony chalcogenide semiconductors have shown exciting potentials for thin film photovoltaic applications. However, their solar cell efficiencies are strongly hampered by anomalously large voltage loss (>0.6 V), whose origin remains controversial so far Herein, by combining ultrafast pump-probe spectroscopy and density functional theory (DFT) calculation, the coupled electronic and structural dynamics leading to excited state self-trapping in antimony chalcogenides with atomic level characterizations is reported. The electronic dynamics in Sb2Se3 indicates a approximate to 20 ps barrierless intrinsic self-trapping, with electron localization and accompanied lattice distortion given by DFT calculations. Furthermore, impulsive vibrational coherences unveil key Sb-Se vibrational modes and their real-time interplay that drive initial excited state relaxation and energy dissipation toward stabilized small polaron through electron-phonon and subsequent phonon-phonon coupling. This study's findings provide conclusive evidence of carrier self-trapping arising from intrinsic lattice anharmonicity and polaronic effect in antimony chalcogenides and a new understanding on the coupled electronic and structural dynamics for redefining excited state properties in soft semiconductor materials.
资助项目National Natural Science Foundation of China[22022305] ; National Natural Science Foundation of China[22003073] ; National Natural Science Foundation of China[61904058] ; National Natural Science Foundation of China[61725401] ; National Natural Science Foundation of China[62174064] ; National Key Research and Development Program of China[2017YFA0207700] ; National Key Research and Development Program of China[2016YFA0200604] ; National Key Research and Development Program of China[2017YFA0204904]
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
语种英语
出版者WILEY
WOS记录号WOS:000815786000001
源URL[http://119.78.100.204/handle/2XEOYT63/19534]  
专题中国科学院计算技术研究所期刊论文_英文
通讯作者Shang, Honghui; Zhu, Haiming
作者单位1.Zhejiang Univ, Dept Chem, State Key Lab Modern Opt Instrumentat, Key Lab Excited State Mat Zhejiang Prov, Hangzhou 310027, Zhejiang, Peoples R China
2.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China
3.Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Wuhan 430074, Hubei, Peoples R China
4.Huazhong Univ Sci & Technol, Sch Opt & Elect Informat, Wuhan 430074, Hubei, Peoples R China
5.Zhejiang Univ Hangzhou Global Sci & Technol Innov, Hangzhou 310014, Peoples R China
推荐引用方式
GB/T 7714		 Tao, Weijian,Zhu, Leilei,Li, Kanghua,et al. Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self-Trapping in Photovoltaic Antimony Chalcogenides[J]. ADVANCED SCIENCE,2022:9.
APA Tao, Weijian.,Zhu, Leilei.,Li, Kanghua.,Chen, Chao.,Chen, Yuzhong.,...&Zhu, Haiming.(2022).Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self-Trapping in Photovoltaic Antimony Chalcogenides.ADVANCED SCIENCE,9.
MLA Tao, Weijian,et al."Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self-Trapping in Photovoltaic Antimony Chalcogenides".ADVANCED SCIENCE (2022):9.

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来源：计算技术研究所

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