基于 BDTPT 衍生物的对称非富勒烯电子受体分子的理论研究，以增强有机太阳能电池的光电特性

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-09-26 DOI:10.1016/j.comptc.2024.114891

Alia Semab , Ali Raza Ayub , Saba Zahid , Mohammed A. Amin , Mohammed Aljohani , Fahad M. Almutairi , Majid S. Jabir , Hasan Majdi , Tamer H.A. Hasanin , Rasheed Ahmad Khera

{"title":"基于 BDTPT 衍生物的对称非富勒烯电子受体分子的理论研究，以增强有机太阳能电池的光电特性","authors":"Alia Semab , Ali Raza Ayub , Saba Zahid , Mohammed A. Amin , Mohammed Aljohani , Fahad M. Almutairi , Majid S. Jabir , Hasan Majdi , Tamer H.A. Hasanin , Rasheed Ahmad Khera","doi":"10.1016/j.comptc.2024.114891","DOIUrl":null,"url":null,"abstract":"<div><div>An innovative and promising approach to developing sustainable energy solutions and promoting an eco-friendly society is the use of organic solar cells. The key component for a solution-processed bulk-heterojunction organic solar cell is the photoactive layer’s embedded donor and acceptor components. This research presents seven modified molecules comprising the A–D–A type structural configuration, entitled A1–A7. All these designed moieties exhibit marvelous outcomes in optoelectronic features, including λmax and band gap, owing to non-fullerene acceptors in the terminal regions. All these compounds are computationally assessed by employing B3LYP at 6-31G (d,p) basis set using chloroform solvent. Compared to the reference molecule, the designed molecules (A1, A2, A4, A5, A6, A7) have reflected breakthrough results. The prerequisite for directing the practical application of designed acceptors is the efficient charge transfer, evidenced by coupling the J61 donor complex with the designed A5 acceptor.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114891"},"PeriodicalIF":3.0000,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A theoretical study on symmetrical non-fullerene electron acceptors molecules on BDTPT based derivatives to enhance photovoltaic properties of organic solar cells\",\"authors\":\"Alia Semab , Ali Raza Ayub , Saba Zahid , Mohammed A. Amin , Mohammed Aljohani , Fahad M. Almutairi , Majid S. Jabir , Hasan Majdi , Tamer H.A. Hasanin , Rasheed Ahmad Khera\",\"doi\":\"10.1016/j.comptc.2024.114891\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>An innovative and promising approach to developing sustainable energy solutions and promoting an eco-friendly society is the use of organic solar cells. The key component for a solution-processed bulk-heterojunction organic solar cell is the photoactive layer’s embedded donor and acceptor components. This research presents seven modified molecules comprising the A–D–A type structural configuration, entitled A1–A7. All these designed moieties exhibit marvelous outcomes in optoelectronic features, including λmax and band gap, owing to non-fullerene acceptors in the terminal regions. All these compounds are computationally assessed by employing B3LYP at 6-31G (d,p) basis set using chloroform solvent. Compared to the reference molecule, the designed molecules (A1, A2, A4, A5, A6, A7) have reflected breakthrough results. The prerequisite for directing the practical application of designed acceptors is the efficient charge transfer, evidenced by coupling the J61 donor complex with the designed A5 acceptor.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1241 \",\"pages\":\"Article 114891\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-09-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X24004304\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24004304","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

在开发可持续能源解决方案和促进生态友好型社会方面，使用有机太阳能电池是一种创新且前景广阔的方法。溶液法批量异质结有机太阳能电池的关键部件是光活性层中嵌入的供体和受体元件。本研究提出了七种包含 A-D-A 型结构构型的改性分子，命名为 A1-A7。由于末端区域采用了非富勒烯受体，所有这些设计的分子在光电特性（包括 λmax 和带隙）方面都表现出了令人惊叹的成果。所有这些化合物都是在氯仿溶剂中采用 B3LYP 6-31G (d,p) 基集进行计算评估的。与参考分子相比，所设计的分子（A1、A2、A4、A5、A6、A7）都取得了突破性的结果。将 J61 给体复合物与设计的 A5 受体耦合，证明了有效的电荷转移是指导设计的受体实际应用的先决条件。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

A theoretical study on symmetrical non-fullerene electron acceptors molecules on BDTPT based derivatives to enhance photovoltaic properties of organic solar cells

查看原文本刊更多论文

A theoretical study on symmetrical non-fullerene electron acceptors molecules on BDTPT based derivatives to enhance photovoltaic properties of organic solar cells

An innovative and promising approach to developing sustainable energy solutions and promoting an eco-friendly society is the use of organic solar cells. The key component for a solution-processed bulk-heterojunction organic solar cell is the photoactive layer’s embedded donor and acceptor components. This research presents seven modified molecules comprising the A–D–A type structural configuration, entitled A1–A7. All these designed moieties exhibit marvelous outcomes in optoelectronic features, including λ_max and band gap, owing to non-fullerene acceptors in the terminal regions. All these compounds are computationally assessed by employing B3LYP at 6-31G (d,p) basis set using chloroform solvent. Compared to the reference molecule, the designed molecules (A1, A2, A4, A5, A6, A7) have reflected breakthrough results. The prerequisite for directing the practical application of designed acceptors is the efficient charge transfer, evidenced by coupling the J61 donor complex with the designed A5 acceptor.

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

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.