Qixian Zhang^#, Yi Guo^#, Huicong Liu, Weiping Li, Liqun Zhu, Haining Chen^*

Journal of Renewable Materials, Vol.11, No.8, pp. 3193-3201, 2023, DOI:10.32604/jrm.2023.027730

Abstract All-inorganic CsPbI₃ perovskite has attracted wide attention due to its desirable optical bandgap (E_g: ∼1.7 eV) as well as high chemical stability. Nevertheless, the photovoltaic performance of CsPbI₃ perovskite solar cells (PSCs) was limited by severe nonradiative charge recombination due to high defect density at the grain boundary and surface of perovskite films. To address this issue, a pyrrolidinium iodide (PyI) molecule was introduced to modify the surface and grain boundary of CsPbI₃ perovskite films to passivate defects, which improves the quality of CsPbI₃ perovskite films as well as induces the generation of a quasi-2D Py₂CsPb₂I₇ capping layer between perovskite… More > Graphic Abstract

Wei Hu^1,2, Fengjuan Si³, Hongtao Xue¹, Wensheng Li¹, Jun Hu⁴, Fuling Tang^1,*

Journal of Renewable Materials, Vol.11, No.3, pp. 1293-1301, 2023, DOI:10.32604/jrm.2022.023095

Abstract This work investigates the effect of passivation on the electronic properties of inorganic perovskite CsPbI₃ materials by using first-principles calculations with density functional theory (DFT). The passivation effect after the addition of Phenylethylamine (PEA⁺ ) molecule to CsPbI₃ (110) surface is studied. The results of density of states (DOS) calculations show that the CsPbI₃ (110) surface model with I atom terminated reveals new electronic DOS peaks (surface states) near the Fermi level. These surface states are mainly due to the contribution of I-5p orbital and are harmful to the CsPbI₃-based solar cells because they reduce the photoelectric conversion efficiency. The… More > Graphic Abstract