An Insight into the Effects of SnF₂ Assisting the Performance of Lead-Free Perovskite of FASnI₃: A First-Principles Calculations.

ABSTRACT: It is an effective method to use SnF₂ and SnF₄ molecules to assist in enhancing the performance of FASnI₃ perovskite. However, the mechanism in this case is not clear as it lacks a certain explanation to specify the phenomenon. Through first-principles calculations, this paper constructed several modes of SnF₂ and SnF₄ adsorbed on the surfaces of FASnI₃ and explored adsorption energies, band structures, photoelectric properties, absorption spectra, and dielectric functions. The SnF₂ molecule adsorbed at the I5 position on the FAI-T surface has the lowest adsorption energy for the F atom, which is 0.5376 eV. The Sn-I bond and Sn-F bond mainly affect the photoelectric properties of FASnI₃ perovskite solar

SUBMITTER: Xie W 

PROVIDER: S-EPMC8209804 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature