用于染料敏化太阳能电池技术的 9H-咔唑基衍生染料

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-02 DOI:10.1016/j.comptc.2025.115165

Ismail Abubakari

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The 9H-carbazole based derivative dyes for dye-sensitized solar cells technology

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The 9H-carbazole based derivative dyes for dye-sensitized solar cells technology

This study presents a D-π-A configured 9H-carbazole derivatives for dye-sensitized solar cells (DSCCs) application. It involved geometry optimization and molecular performance investigations done in gas and acetonitrile solvent utilizing DFT and TD-DFT with B3LYP hybrid functional and 6-311G basis set under Gaussian 09 W software. Seven molecules labeled CD1 to CD7 were successful designed and investigated. Structural analysis showed planar conformation which ensures proper alignment of the molecules with semiconductor. Analysis of frontier molecular orbital (FMO) revealed a substantial charge transfer from donor to acceptor. Revealing small energy gap less than 2.315 eV, all designed dyes show successful electron excitation from HOMO to LUMO. Furthermore, successful electron injection with LUMO energy level above semiconductor and successful regeneration with HOMO energy levels below electrolyte was observed. In average, molecule CD2 revealed best performance with E_g, ∆G^inject, V_oc and f of 2.011 eV, −1.7223 eV, 0.7223 eV and 1.3973 in solvent phase.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.