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Origin of enhanced stability in thiocyanate substituted -FAPbI(3) analogues

文献类型：期刊论文

作者Xu, Zhuo1,2,3,4,5; Chen, Ming1,2,3,4,5; Liu, Shengzhong (Frank)1,2,3,4,5,6
刊名SCIENCE CHINA-CHEMISTRY
出版日期2019-07-01
卷号62期号:7页码:866-874
关键词thiocyanate stability formamidinium perovskites density-functional theory
ISSN号1674-7291
DOI10.1007/s11426-018-9480-7
通讯作者Liu, Shengzhong (Frank)(szliu@dicp.ac.cn)
英文摘要In the past few years, hybrid perovskites have emerged as the most promising photovoltaic materials due to their excellent optoelectronic properties, and easy fabrication methods. However, the long-term stability is still the main obstacle for their commercial applications. Recently, thiocyanate-doped hybrid perovskites have shown enhanced stability and impressive efficiency, but the reason is still unknown. Herein, we discussed the enhanced stability of SCN-substituted pseudocubic FABX(3) (B=Pb2+, Sn-2+; X=I-, Br-, and Cl-) based on the density functional theory. Through a series of calculations of Bader charge transfer, vacancy formation energies of different kinds of vacancies, decomposition enthalpy, phonon density of states, and ab initio molecular dynamics simulation, we conclude that the incorporation of SCN- can stabilize pseudocubic FABX(3), and attribute the enhanced stability mainly to two factors: (1) the strong interaction between Pb2+/Sn2+ and SCN-, as well as the strong hydrogen bonding between FA(+) and X-/SCN-, and (2) the structural tilting induced by the incorporation of SCN-. These findings provide alternative method fortuning the poor stability of pseudocubic FABX(3), as well as for obtaining high-performance solar cells.
WOS关键词PEROVSKITE SOLAR-CELLS ; SINGLE-CRYSTALLINE PEROVSKITE ; LEAD IODIDE ; AMBIENT AIR ; FORMAMIDINIUM ; EFFICIENT ; TOLERANCE ; TRIHALIDE ; GROWTH ; WAFERS
资助项目National Key Research and Development Program of China[2017YFA0204800/2016YFA0202403] ; Fundamental Research Funds for the Central Universities[2018CBLZ006] ; National Natural Science Foundation of China[61604091] ; National Natural Science Foundation of China[61674098] ; 111 Project[B14041] ; Changjiang Scholar and Innovative Research Team[IRT_14R33] ; Chinese National 1000 Talents Plan program[1110010341] ; China Postdoctoral Science foundation[2018M633455]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000472512600010
出版者SCIENCE PRESS
资助机构National Key Research and Development Program of China ; National Key Research and Development Program of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; 111 Project ; 111 Project ; Changjiang Scholar and Innovative Research Team ; Changjiang Scholar and Innovative Research Team ; Chinese National 1000 Talents Plan program ; Chinese National 1000 Talents Plan program ; China Postdoctoral Science foundation ; China Postdoctoral Science foundation ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; 111 Project ; 111 Project ; Changjiang Scholar and Innovative Research Team ; Changjiang Scholar and Innovative Research Team ; Chinese National 1000 Talents Plan program ; Chinese National 1000 Talents Plan program ; China Postdoctoral Science foundation ; China Postdoctoral Science foundation ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; 111 Project ; 111 Project ; Changjiang Scholar and Innovative Research Team ; Changjiang Scholar and Innovative Research Team ; Chinese National 1000 Talents Plan program ; Chinese National 1000 Talents Plan program ; China Postdoctoral Science foundation ; China Postdoctoral Science foundation ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; 111 Project ; 111 Project ; Changjiang Scholar and Innovative Research Team ; Changjiang Scholar and Innovative Research Team ; Chinese National 1000 Talents Plan program ; Chinese National 1000 Talents Plan program ; China Postdoctoral Science foundation ; China Postdoctoral Science foundation
源URL[http://cas-ir.dicp.ac.cn/handle/321008/175838]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Liu, Shengzhong (Frank)
作者单位1.Shaanxi Normal Univ, Shaanxi Engn Lab Adv Energy Technol, Xian 710119, Shaanxi, Peoples R China
2.Shaanxi Normal Univ, Natl Minist Educ, Key Lab Appl Surface & Colloid Chem, Xian 710119, Shaanxi, Peoples R China
3.Shaanxi Normal Univ, Shaanxi Key Lab Adv Energy Devices, Xian 710119, Shaanxi, Peoples R China
4.Shaanxi Normal Univ, Inst Adv Energy Mat, Xian 710119, Shaanxi, Peoples R China
5.Shaanxi Normal Univ, Sch Mat Sci & Engn, Xian 710119, Shaanxi, Peoples R China
6.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714		 Xu, Zhuo,Chen, Ming,Liu, Shengzhong . Origin of enhanced stability in thiocyanate substituted -FAPbI(3) analogues[J]. SCIENCE CHINA-CHEMISTRY,2019,62(7):866-874.
APA Xu, Zhuo,Chen, Ming,&Liu, Shengzhong .(2019).Origin of enhanced stability in thiocyanate substituted -FAPbI(3) analogues.SCIENCE CHINA-CHEMISTRY,62(7),866-874.
MLA Xu, Zhuo,et al."Origin of enhanced stability in thiocyanate substituted -FAPbI(3) analogues".SCIENCE CHINA-CHEMISTRY 62.7(2019):866-874.

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来源：大连化学物理研究所

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