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

doi:10.1007/s11426-018-9480-7

	Origin of enhanced stability in thiocyanate substituted -FAPbI(3) analogues
	Xu, Zhuo 1,2,3,4,5; Chen, Ming 1,2,3,4,5; Liu, Shengzhong (Frank)1,2,3,4,5,6
刊名	SCIENCE CHINA-CHEMISTRY
	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
DOI	10.1007/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.
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关键词	PEROVSKITE SOLAR-CELLS ; SINGLE-CRYSTALLINE PEROVSKITE ; LEAD IODIDE ; AMBIENT AIR ; FORMAMIDINIUM ; EFFICIENT ; TOLERANCE ; TRIHALIDE ; GROWTH ; WAFERS
WOS研究方向	Chemistry
语种	英语
出版者	SCIENCE PRESS
WOS记录号	WOS:000472512600010
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
内容类型	期刊论文
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.