biostudies-literatureXie WFok Ying Tong Education FoundationScientific Research Project of Hubei Education DepartmentHuanggang Normal UniversityState Key Laboratory of Refractories and MetallurgyMinistry of Education of the People's Republic of ChinaBasic Research Program of ShenzhenNatural Science Fund for Distinguished Young Scholars of Hubei ProvinceState Administration of Foreign Experts AffairsHuanggang Science and Technology Project14938-14951https://www.ebi.ac.uk/biostudies/studies/S-EPMC8209804biostudies-literatureUnknown6(23)It is an effective method to use SnF<sub>2</sub> and SnF<sub>4</sub> molecules to assist in enhancing the performance of FASnI<sub>3</sub> 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 SnF<sub>2</sub> and SnF<sub>4</sub> adsorbed on the surfaces of FASnI<sub>3</sub> and explored adsorption energies, band structures, photoelectric properties, absorption spectra, and dielectric functions. The SnF<sub>2</sub> 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 FASnI<sub>3</sub> perovskite solarACS omegaAn Insight into the Effects of SnF<sub>2</sub> Assisting the Performance of Lead-Free Perovskite of FASnI<sub>3</sub>: A First-Principles Calculations.PMC8209804B1803816100804201813603JCYJ20190809120015163G201605XQYF2018000013D201829012020CFA087Xie WPeng LLi NfalseAn Insight into the Effects of SnF<sub>2</sub> Assisting the Performance of Lead-Free Perovskite of FASnI<sub>3</sub>: A First-Principles Calculations.It is an effective method to use SnF<sub>2</sub> and SnF<sub>4</sub> molecules to assist in enhancing the performance of FASnI<sub>3</sub> 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 SnF<sub>2</sub> and SnF<sub>4</sub> adsorbed on the surfaces of FASnI<sub>3</sub> and explored adsorption energies, band structures, photoelectric properties, absorption spectra, and dielectric functions. The SnF<sub>2</sub> 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 FASnI<sub>3</sub> perovskite solar2021-01-01T00:00:00Z2021 Jun2025-04-04T07:24:13.626Z2022-02-10T15:43:28.798ZS-EPMC82098043415107510.1021/acsomega.1c00767