Stable Dynamics Performance and High Efficiency of ABX3‐Type Super‐Alkali Perovskites First Obtained by Introducing H5O2 Cation - Zhou, Tingwei; Wang, Ming; Zang, Zhigang; Fang, Liang (Advanced energy materials, 2019)
Keywords: 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