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Journal of Computational Electronics
Erschienen in: Journal of Computational Electronics 4/2019

20.07.2019

Exploration of optoelectronic and photosensitization properties of triphenylamine-based organic dye on TiO2 surfaces

verfasst von: Ahmad Irfan, Aijaz Rasool Chaudhry, Abdullah G. Al-Sehemi, Mohammed A. Assiri, Sami Ullah

Erschienen in: Journal of Computational Electronics | Ausgabe 4/2019

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Abstract

Donor–bridge–acceptor (D–π–A) compounds have garnered significant attention, and have led to increased efficiency of photovoltaic devices. In this study, an effective D–π–A dye (TPA-PT) was designed that contains tri-phenyl-amine, thiophene-pyrimidine and cyanoacetic acid as donor (D), π-bridge and acceptor (A), respectively. The TPA-PT was adsorbed on the semiconductor surfaces, i.e., Ti3O6H and Ti6O12H clusters, and light was shed on the adsorption behavior by bidentate bridging @Ti3O6H and chelating @Ti6O12H modes. The frontier molecular orbitals (FMOs) and structural and optical properties are studied by applying density functional theory (DFT) and time-dependent DFT (TD-DFT). Important parameters including charge transfer mechanism, electronic coupling constants (|VRP|), band alignment, electron injection (ΔGinject), relative electron injection (ΔGrinject) and light-harvesting efficiency are comprehensively investigated. The charge transfer from TPA-PT dye to the semiconductor surface of Ti3O6H and Ti6O12H clusters is explored as well. Additionally, the computed values of open-circuit photo-voltage (Voc) are presented for two cases of TiO2 and PCBM.
Vorheriger Artikel Theoretical investigation of elastic constants and related properties of compressed PbO2
Nächster Artikel Heteroaromatic rings as linkers for quercetin-based dye-sensitized solar cell applications: a TDDFT investigation

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Metadaten
Titel
Exploration of optoelectronic and photosensitization properties of triphenylamine-based organic dye on TiO2 surfaces
verfasst von
Ahmad Irfan
Aijaz Rasool Chaudhry
Abdullah G. Al-Sehemi
Mohammed A. Assiri
Sami Ullah
Publikationsdatum
20.07.2019
Verlag
Springer US
Erschienen in
Journal of Computational Electronics / Ausgabe 4/2019
Print ISSN: 1569-8025
Elektronische ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-019-01376-6

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