化学
部分
色素敏化染料
轨道能级差
取代基
光化学
接受者
共轭体系
电子供体
密度泛函理论
电子受体
硝基
开路电压
带隙
极性效应
分子
计算化学
物理化学
立体化学
有机化学
光电子学
电极
材料科学
物理
烷基
电压
量子力学
电解质
催化作用
凝聚态物理
聚合物
作者
S. Krishnaveni,X. Mary Josephine,V. Sathyanarayanamoorthi
出处
期刊:Asian Journal of Chemistry
[Asian Journal of Chemistry]
日期:2023-01-01
卷期号:35 (6): 1347-1355
标识
DOI:10.14233/ajchem.2023.27800
摘要
In this investigation, five novel π-new organic donor-π-acceptor dyes (D-π-A) based on 2,2′-bipyrimidines were used. For optimization and DFT research, respectively, the 6-311+G(d,p) basis set and B3LYP density functional theory were applied. In all the systems, diphenyl amine moiety acts as the electron-donor component, whereas the nitro/cyano moiety as electron acceptor (anchoring) group. In the conjugated spacer, a methyl/ethyl substituent was used to examine the impact of the auxiliary donor group. The computed HOMO-LUMO gap and the spectral data matched well. The oscillator strength (f), electron injection free energy (ΔGinject) and light-harvesting efficiency (LHE) were also computed and explained. The calculated values for the examined dye-sensitizers open-circuit photo voltage (Voc) and electron coupling constant (VRP) were also included in this research. This study demonstrates that every synthetic dye has promising potential as a dye sensitized solar cells (DSSCs) sensitizer.
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