Open AccessThe adsorption postures of water on CH3NH3PbI3 surfaces: a first-principles insight
Author(s) -
Wenhua Pu,
Hui Yang,
Wei Xiao,
Xiaowu Li,
Ligen Wang
Publication year - 2022
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2247/1/012003
Subject(s) - adsorption , molecule , perovskite (structure) , atom (system on chip) , chemical physics , chemistry , materials science , crystallography , inorganic chemistry , organic chemistry , computer science , embedded system
Inorganic organic perovskite solar cells (PSCs) are a kind of solar cells with rapid development in recent years, but their poor environmental stability, such as the water degradation behavior, hinders their commercialization. Here, we have thoroughly studied the adsorption postures of water on CH 3 NH 3 PbI 3 surfaces. It is found that the adsorption energy of water molecules on perovskite surfaces is [-0.63, -0.59] eV, and with different initial postures, water molecules could eventually be adsorbed above Pb atom in a horizontal structure. The interaction between the perovskite surface and water molecules mainly comes from the electron exchange of Pb-O atoms. The weak interaction between H-I atoms makes the H atom approach the I atom, which could help maintain a horizontal structure of water molecules. The interactions between perovskite surfaces and water are well explained by our DFT calculations.