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

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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Abstract

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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用于染料敏化太阳能电池技术的 9H-咔唑基衍生染料

本研究提出了一种用于染料敏化太阳能电池（DSCCs）的D-π-A构型9h -咔唑衍生物。利用DFT和TD-DFT，结合B3LYP杂化泛函和6-311G基集，在高斯09 W软件下对气体和乙腈溶剂进行几何优化和分子性能研究。成功地设计和研究了7个CD1 - CD7标记分子。结构分析显示为平面构象，保证了分子与半导体的正确排列。前沿分子轨道（FMO）分析揭示了大量的电荷从供体转移到受体。所设计的染料具有小于2.315 eV的小能隙，能成功地从HOMO激发到LUMO。此外，在半导体以上的LUMO能级下，电子注入成功，在电解质以下的HOMO能级下，电子再生成功。平均而言，CD2分子在溶剂相中表现最佳，Eg、∆Ginject、Voc和f分别为2.011 eV、- 1.7223 eV、0.7223 eV和1.3973。

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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.