| Autor: |
Abrar U. Hassan, Sajjad H. Sumrra, Muhammad Zubair, Ghulam Mustafa, Muhammad F. Nazar, Muhammad N. Zafar |
| Rok vydání: |
2022 |
| Předmět: |
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| DOI: |
10.21203/rs.3.rs-1813028/v1 |
| Popis: |
In this paper, we show that dyes with anchoring groups and their stability for semiconductor TiO2 surfaces with silyl unit in dye-sensitized solar cells (DSSCs). To investigate the efficacy of DSSCs, Density Functional Theory (DFT) calculations were conducted with novel D-π-D- A(Semiconductor) type dyes with using donors (N,N-dimethylaniline & benzenesulfonate) and a thiophene as π-conjugated spacers, with different semiconductor units as anchoring and electron acceptor units to design dyes (D-1 to D-5). All new Dye as a reference (Ref-D) had been extended with electron acceptor semiconducting units to improve the electronic transmission and increased maximum absorbance (λmax). Their ionization potentials ranged between 2.65-5.31ev which showed their good electron donating nature. The λmax values of dyes D-1 to D-5 were 458–521 nm which had a considerable red shift from Ref-D. The second order NLO response of 134532 Debye-Angstrom− 1 was noted for D-2 which had the shortest bandgap. The charge tripping analysis of all the dyes miscible with the Ref-D showed an exclusive shift from HOMO of reference to LUMO of dye. The density of states (DOS) calculations with the illustrative dye D-5 show that electronic transmission from the dye towards the semiconductor was efficient. The inclusion of thiophene as π-conjugated spacer resulted in a significant increase in absorbance peak at 80 nm, which have led the UV ranges to the UV-vis and NIR regions. The DFT computed results offer light upon that design of novel DSSCs with silyl anchoring groups for improved stability and efficiency. The present research is in a kind of prediction to develop new NLO materials with D-π-A design involving semiconductor as anchoring groups to attach with a surface. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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