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
{"title":"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","authors":"Zulfa Ahmad Nurkholiq, Sudarlin Sudarlin","doi":"10.4028/p-8zxx1r","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":18262,"journal":{"name":"Materials Science Forum","volume":" 12","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"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\",\"authors\":\"Zulfa Ahmad Nurkholiq, Sudarlin Sudarlin\",\"doi\":\"10.4028/p-8zxx1r\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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.\",\"PeriodicalId\":18262,\"journal\":{\"name\":\"Materials Science Forum\",\"volume\":\" 12\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-03-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Science Forum\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.4028/p-8zxx1r\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Science Forum","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4028/p-8zxx1r","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
1.20
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信