期刊论文

Liu, Li-Min

英文

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

1463-9076

2017

19

23

14955-14960

10.1039/c7cp02659e

National Key Research and Development Program of China [2016YFB0700700]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11447011, 51572016, 51602092, 21472038, U1530401]; China Postdoctoral Science FoundationChina Postdoctoral Science Foundation [2016T90029]; Hunan Provincial Natural Science Foundation of ChinaNatural Science Foundation of Hunan Province [2017JJ3006]; Science and Technology Plan Project of Hunan Province [2016TP1020]; Construct Program for Key Disciplines in Hunan Province; Tianhe-2JK computing time award at the Beijing Computational Science Research Center (CSRC); Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase)

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Water is often believed to be the leading killer of perovskite solar cells' efficiency. However, recent experimental results show that perovskite solar cells have higher photoelectric conversion efficiency in a suitably moist environment. In this study, the relationship between the interstitial water molecule and the theoretical maximum efficiency of the perovskite absorber layer is discussed based on density functional theory calculations. Our calculated results show that an interstitial water molecule can enlarge the effective Goldschmidt tol...