DFT and TD-DFT studies of 1, 3, 5-Tris (dipheny1amino) benzene derivatives based hole transport materials: application for perovskite solar cells
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Date
2022
Authors
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Journal ISSN
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Publisher
Springer Nature
Abstract
The current study examined a series of 1,3,5-tris (diphenylamino) benzene derivatives
used as hole transport materials in perovskite solar cells (HTM1-HTM9). All calculations
were performed utilizing the density functional theory (DFT) and TD/DFT procedures at
B3LYP/6-311G level. The ground state geometry, frontier molecular orbital (FMO), photoelectric
properties and reorganization energies and the absorption spectra were investigated.
The energy levels of highest occupied molecular orbitals (HOMOs) and lowest
unoccupied molecular orbitals (LUMOs) were calculated for HTM1-HTM9, compared to
all of the compounds under investigation and the spiro-OMeTAD, HTM 8 has the lowest
HOMO energy level, indicating a favourable overlap with the MAPbI3 perovskite active
layer.
Description
Full text Article. Also available at https://link.springer.com/article/10.1007/s11082-022-03776-8
Keywords
Benzene derivatives, Hole transport materials, Perovskite solar cells, DFT method, TD-DFT method, Photoelectric properties, Reorganization energies
Citation
Babu, N. S., & Riwa, I. O. (2022). DFT and TD-DFT studies of 1, 3, 5-Tris (dipheny1amino) benzene derivatives based hole transport materials: application for perovskite solar cells. Optical and Quantum Electronics, 54(6), 389.