Stable Dynamics Performance and High Efficiency of ABX3‐Type Super‐Alkali Perovskites First Obtained by Introducing H5O2 Cation

• Published in: Advanced energy materials Vol. 9; no. 29
• Main Authors: Zhou, Tingwei, Wang, Ming, Zang, Zhigang, Fang, Liang
• Format: Journal Article
• Language: English
• Published: Weinheim Wiley Subscription Services, Inc 01.08.2019
• Subjects: ab initio molecular dynamics simulation; Alkalies; Density functional theory; Energy conversion efficiency; First principles; Free energy; Germanium; Heat of formation; Lead; Mathematical analysis; Molecular dynamics; Perovskites; Photovoltaic cells; power conversion efficiency; Solar cells; super‐alkali perovskites; Tin; tunable direct band gap

Developing new ABX3‐type perovskites is very important for expanding the family of perovskites and obtaining excellent light absorbing material. One strategy is replacing A site atoms with super‐alkali atoms for the perovskites, but super‐alkali perovskites with stable dynamics performance and high...