作为染料敏化太阳能电池 (DSSC) 的敏化剂,氰基-3-乙酸电子撤回基团的位置对γ-曼戈斯汀的影响:理论研究

Zulfa Ahmad Nurkholiq, Sudarlin Sudarlin
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摘要

通过改变 O-1、O-2、O-3 和 O- 4 原子的位置,对氰基-3-乙酸的电子受体基团位置对作为染料敏化太阳能电池(DSSC)敏化剂的γ-曼戈斯汀的影响进行了计算研究。光电特性由 HOMO-LUMO 能量参数、紫外-可见吸收、|VRP|、ΔGinject、ΔGreg、τ、LHE 和 FEDAM 知晓。几何优化使用 Orca 4.2.1 和 6-31G* 基集,解释使用 Avogadro、Chemissian 和 GaussSum。基态优化采用 DFT-B3LYP 方法,激发态优化采用 TD-DFT-B3LYP 方法。结果表明,光电特性的差异影响了 DSSC 的性能。O-2 的电子散射和紫外可见光参数最佳,吸收波长为 426 nm。O-3 在激发态寿命(τ)和耦合常数(|VRP|)方面具有最佳值。O-3 的 LHE 值较低。无修饰化合物的 LHE 值最佳。根据全电子供体-受体图(FEDAM)的定性参数发现,氰基-3-乙酸作为电子受体的能力在 O-2 处更强。
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The Effect of Position of Cyano-3-Acetic Acid Electron Withdrawing Group on γ-Mangostin as a Sensitizer on Dye-Sensitized Solar Cells (DSSC): Theoretical Study
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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