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- Title
Effect of π-Bridge in D–π–A Architecture and Adsorption of Phenothiazine Dyes on TiO2 Nanocrystalline for Dye-Sensitized Solar Cells: A DFT Approach.
- Authors
Kumar, Vipin; Chetti, Prabhakar
- Abstract
In this work, the impact of extending π -bridge and the adsorption of dyes on the nanocrystalline surface of TiO2 on photovoltaic parameters in dye-sensitized solar cells (DSSCs) has been explored. The dyes comprise phenothiazine (donor), along with benzene, furan, thiophene and selenophene (π -spacers), and cyanoacrylic acid anchoring group (acceptor). The dye geometries, charge transference, and electronic characteristics were investigated using density functional theory (DFT). The impact of extended π -bridge in conjugated systems was explored in dyes along with dyes adsorbed on TiO2 nanocrystalline surface (dye@TiO 2). For the architecture D– π –A in this work, the dyes are effectively adsorbed on the TiO2 nanocrystalline surface. The energy gap between HOMO and LUMO (HLG), ionization potential (IP), reorganization energies (λ) , electron affinity (EA), photovoltaic parameters, adsorption energy (AE), and total density of state (TDOS) are simulated theoretically. Additionally, our investigation illustrates that the studied organic photosensitizer dyes may have improved photovoltaic characteristics and are suitable applicants for efficient charge transportation in organic electronic materials. All the reported dyes are with negative ΔGinj and positive ΔGreg for electron injection and have higher values of JSC, LHE and VOC. The absorption energies range from 358 to 482 nm. Extending π-bridge within the D-π-A arrangement results in bathochromic shift in absorption and narrowing the HLG. Due to presence of H-bonding between oxygen of carboxyl group and a proton on TiO2 surface stabilizes the dye-TiO2 combination.
- Subjects
DYE-sensitized solar cells; PHENOTHIAZINE; DYES &; dyeing; ELECTRON affinity; IONIZATION energy; POSITRONS; CONJUGATED systems
- Publication
Journal of Computational Biophysics & Chemistry, 2023, Vol 22, Issue 8, p983
- ISSN
2737-4165
- Publication type
Article
- DOI
10.1142/S2737416523420061