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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dc.contributor.authorBabu, N. S.
dc.contributor.authorRiwa, I. O.
dc.date.accessioned2023-05-23T08:45:17Z
dc.date.available2023-05-23T08:45:17Z
dc.date.issued2022
dc.descriptionFull text Article. Also available at https://link.springer.com/article/10.1007/s11082-022-03776-8en_US
dc.description.abstractThe 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.en_US
dc.identifier.citationBabu, 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.en_US
dc.identifier.otherDOI:https://doi.org/10.1007/s11082-022-03776-8
dc.identifier.otherURL: https://link.springer.com/article/10.1007/s11082-022-03776-8
dc.identifier.urihttp://hdl.handle.net/20.500.12661/3830
dc.language.isoenen_US
dc.publisherSpringer Natureen_US
dc.subjectBenzene derivativesen_US
dc.subjectHole transport materialsen_US
dc.subjectPerovskite solar cellsen_US
dc.subjectDFT methoden_US
dc.subjectTD-DFT methoden_US
dc.subjectPhotoelectric propertiesen_US
dc.subjectReorganization energiesen_US
dc.titleDFT and TD-DFT studies of 1, 3, 5-Tris (dipheny1amino) benzene derivatives based hole transport materials: application for perovskite solar cellsen_US
dc.typeArticleen_US
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