https://doi.org/10.1140/epjs/s11734-024-01113-6
Regular Article
Electronic and optical properties of small clusters of methylammonium tin bromide (CH3NH3SnBr3)
Department of Physics, State University of New York, Plattsburgh, NY, USA
Received:
22
August
2023
Accepted:
2
February
2024
Published online:
20
February
2024
First-principles calculations were performed to investigate the electronic and optical properties of small clusters of CH3NH3SnBr3. The reactive sites of the CH3NH3SnBr3 clusters were identified. The minimum values of electrostatic potential decreases monotonically with increasing cluster size from monomer to tetramer. The density of states (DOS) spectrum was obtained by convoluting molecular orbitals (MOs) with mathematical functions. The LUMO consists of Sn(5p), Br(4s), and Br(4p) orbitals, while the HOMO consists of Sn(5s), Sn(5p), and Br(4p) orbitals. The HOMO was observed to be more delocalized than the LUMO, likely due to the repulsion between the lone pair and the bonding pair. As “n” increases from 1 to 4, the HOMO–LUMO gap decreases. The HOMO–LUMO gap, optical gap, and wavelength corresponding to the absorption band maximum for the (CH3NH3SnBr3)n cluster (n → ∞) were modeled and found to be 3.622 eV, 3.091 eV, and 346.03 nm (3.5830 eV), respectively. The HOMO–LUMO gap of CH3NH3SnBr3 obtained from DOS was approximated to be 2.19 eV.
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