期刊
JOURNAL OF POWER SOURCES
卷 350, 期 -, 页码 65-72出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jpowsour.2017.03.038
关键词
Organometal trihalide perovskite; Solar cells; Exciton; Formation enthalpy; Virtual crystal approximation
资金
- State Committee of Science and Technology, DPR Korea, under the state project 'Design of Innovative Functional Materials for Energy and Environmental Application' [2016-20]
- National Research Council for Economics, Humanities & Social Sciences, Republic of Korea [2016-20] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
A little addition of Cl to MAPbI(3) has been reported to improve the material stability as well as light harvesting and carrier conducting properties of organometal trihalide perovskites, the key component of perovskite solar cell (PSC). However, the mechanism of performance enhancement of PSC by Cl addition is still unclear. Here, we apply the efficient virtual crystal approximation method to revealing the effects of Cl addition on the structural, electronic, optical properties and material stability of MAPb(I1-xClx)(3). Our ab initio calculations present that as the increase of Cl content cubic lattice constants and static dielectric constants decrease linearly, while band gaps and exciton binding energies increase quadratically. Moreover, we find the minimum of exciton binding energy at the Cl content of 7%, at which the chemical decomposition reaction changes coincidentally to be from exothermic to endothermic. Interactions among constituents of compound and electronic charge transferring during formation are carefully discussed. This reveals new prospects for understanding and designing of stable, high efficiency PSCs. (C) 2017 Elsevier B.V. All rights reserved.
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