Unveiling the molecular symphony - A DFT exploration of structure, electronic dynamics, and excited state electron transfer in D-π-A systems, enhanced by TeO2@GQD multi-junctions for solar energy conversion in DSSC

• Published in: Solar energy materials and solar cells Vol. 273; p. 112964
• Main Authors: Fatima, Kaniz, Manzoor, Taniya, Nazir, Irfan, ul-Haq, Zia, Ahmad Ganaie, Firdous, Qureashi, Aaliya, Bashir, Arshid, Hussain Pandith, Altaf
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.08.2024
• Subjects: DFT; Light-harvesting efficiency; Multi-junction light-harvesting systems, etc; Optoelectronics; Photovoltaic; TD-DFT; Tellurium–oxide @graphene-oxide decorated dyes; Photovoltaic; Optoelectronics; DFT; Light-harvesting efficiency; Multi-junction light-harvesting systems, etc; Tellurium–oxide @graphene-oxide decorated dyes; TD-DFT
• ISSN: 0927-0248
• DOI: 10.1016/j.solmat.2024.112964

Graphene and graphene-derived materials have sparked a lot of interest because of their unique physico-chemical features, that have positioned graphene as a promising material for future opto-electronics, and energy-harvesting devices. Graphene possesses outstanding mechanical characteristics and chemical inertness, as well as great mobility and optical transparency. Single-layer graphene has a high optical transmissivity that allows it to pass through a wide variety of light wavelengths, making it a popular material for optically conducting windows. Graphene-based metal and metal oxide nanocomposites require substantial investigations to understand the fundamental interactions between nanostructures and the graphene surface in DSSC, for understanding the characteristic features of such nanocomposites. In the present study different donor-π-acceptor, systems were used, which are different in the type of the π –spacer units only. This D-π-A system was then decorated on a (TiO2)9 semiconductor leading to shifting of the absorption wavelength, the absorbed wavelength was further shifted upon interaction with tellurium–oxide@graphene, thereby exploring its application in solar energy harvesting devices. The result of such substitution was assessed in terms of various parameters such as highest occupied molecular orbital (HOMO), least unoccupied molecular orbital (LUMO), energy gap (Egap), maximum wavelength (λmax), the free energy of electron injection efficiency (ΔGinject), open-circuit voltage (Voc), reorganization energy (Δreorg), etc by the DFT method with Gaussian 09 set of codes. The study can prove beneficial for understanding the mechanism of high optical absorption over a broad spectrum in such multijunction systems, the feature which makes them promising materials for efficient optical, electronic, and light-harvesting devices. [Display omitted] •D-π-A system was decorated on a (TiO2)9 semiconductor leading to shifting of the absorption wavelength•The absorbed wavelength was further shifted upon interaction with tellurium–oxide@graphene thereby exploring its application in solar energy harvesting devices.•The result of substitution was assessed in terms of various parameters like highest occupied molecular orbital (HOMO), least unoccupied molecular orbital (LUMO), energy gap (Egap), maximum wavelength (λmax), the free energy of electron injection efficiency (ΔGinject), open-circuit voltage (Voc), reorganization energy (Δreorg),•DFT method with Gaussian 09 set of codes was used throughout the study.•From the study, it can be proven beneficial for understanding the high optical transmittance which allows a broad absorption of wavelength that refines its property designing as promising materials for efficient optical, electronic, and light-harvesting devices.