色素敏化染料
材料科学
极性效应
群(周期表)
醋酸
光化学
化学工程
有机化学
化学
物理化学
电极
电解质
工程类
作者
Zulfa Ahmad Nurkholiq,Sudarlin Sudarlin
出处
期刊:Materials Science Forum
日期:2024-03-22
卷期号:1118: 59-64
被引量:2
摘要
Computational research on the influence of the electron acceptor group position of cyano-3-acetic acid on γ-mangostin as a sensitizer in Dye-Sensitized Solar Cell (DSSC) has been carried out with variations in the positions of the atoms O-1, O-2, O-3 and O- 4. The photoelectric properties are known from the HOMO-LUMO energy parameters, UV-Vis absorption, |VRP|, ΔGinject, ΔGreg, τ, LHE and FEDAM. Geometry optimization uses Orca 4.2.1 with a 6-31G* basis set and interpretation uses Avogadro, Chemissian and GaussSum. Ground state optimization uses the DFT-B3LYP method and excited state optimization uses the TD-DFT-B3LYP method. The results showed that the difference in photoelectric properties affected the DSSC performance. O-2 has the best parameters for electron scattering and UV-Vis light with an absorption of 426 nm. O-3 has the best value for excited state lifetime (τ) and coupling constant (|VRP|). O-3 has a weakness in the LHE value. The LHE value for compounds without modification has the best value. Based on the qualitative parameters of the Full-Electron Donor-Acceptor Map (FEDAM) it was found that the ability of cyano-3-acetic acid as an electron acceptor is better at O-2.
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