QTNano - Role of the Adsorption of Alkali Cations on Ultrathin n-Layers of Two-Dimensional Perovskites, The Journal of Physical Chemistry C, 127, 13667 (2023)

Raw data of the published paper - https://doi.org/10.1021/acs.jpcc.3c01894 This dataset contains DFT calculations with van der Waals corrections (D3) to explore the role of monovalent cations (Li, Na, K, Rb, Cs) in passivating 2D perovskite ultrathin films (A2(MAn–1)PbnI3n+1, n = 1, 2).