• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

用于有机太阳能电池供体材料和钙钛矿太阳能电池空穴传输材料的基于联噻吩并噻吩的小分子

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells.

作者信息

Rasool Alvina, Zahid Saba, Ans Muhammad, Muhammad Shabbir, Ayub Khurshid, Iqbal Javed

机构信息

Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan.

Department of Physics, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.

出版信息

ACS Omega. 2021 Dec 30;7(1):844-862. doi: 10.1021/acsomega.1c05504. eCollection 2022 Jan 11.

DOI:10.1021/acsomega.1c05504
PMID:35036751
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8757340/
Abstract

This quantum mechanical study focuses on the designing of twelve bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic properties as donor candidates for organic solar cells (OSCs) and hole transport materials (HTMs) accompanied by enhanced charge mobility for perovskite solar cells (PSCs). have been designed by the substitution of thiophene-bridged end-capped acceptors on both side terminals of reference ( are tailored by adopting the same tactic on one side terminal only. MPW1PW91/6-311G (d,p) has been employed for all computational simulations. revealed the highest λ at 639 nm in dichloromethane (DCM) solvent with the lowest of 1.78 eV and dipole moment (20.74 D) in the solvent phase, showing excellent miscibility as compared to the reference. All designed chromophores demonstrated higher estimated and power conversion efficiency (PCE) when compared to , suggesting their prominent operational efficiency. Among all, manifested the highest PCE (47.86%). portrayed the highest electron mobility (0.0041573 eV) and exhibited the highest hole mobility (0.0047178 eV). The outcomes highlight the adequacy of the planned strategies, paving a new route for the development of small-molecule HTMs for PSCs and donor contributors for OSCs.

摘要

这项量子力学研究专注于设计十二种基于双噻吩并噻吩（BTTI）中心核的小分子，以探索其作为有机太阳能电池（OSC）的供体候选物和空穴传输材料（HTM）的光电特性，并提高钙钛矿太阳能电池（PSC）的电荷迁移率。通过在参考物两侧末端取代噻吩桥接的封端受体来进行设计，仅在一侧末端采用相同策略进行定制。所有计算模拟均采用MPW1PW91/6 - 311G(d,p)。在二氯甲烷（DCM）溶剂中，其在639 nm处显示出最高波长，溶剂相中的最低能级为1.78 eV，偶极矩为（20.74 D）与参考物相比具有优异的混溶性。与参考物相比时，所有设计的发色团均显示出更高估计的开路电压和功率转换效率（PCE）表明其突出的运行效率效率中表现出最高PCE（47.86%）表现出最高电子迁移率（0.0041573 eV），表现出最高空穴迁移率（0.0047178 eV）。这些结果突出了所规划策略有效性为PSC的小分子HTM和OSC供体贡献者的开发开辟了新途径。 （原文存在一些表述不完整或不准确的地方，翻译可能会稍显生硬，但尽量忠实原文。）

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/30f4bb92859d/ao1c05504_0017.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/9d4e516cb11c/ao1c05504_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/7c449ac8ec10/ao1c05504_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/e11718dde04f/ao1c05504_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/2f475c3c9f4b/ao1c05504_0018.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/20a264bc78ec/ao1c05504_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/655b9a96e140/ao1c05504_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/19f1e6d7cd83/ao1c05504_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/4a97a0f1f2a5/ao1c05504_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/16a3f471355e/ao1c05504_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/d6e2bd340da7/ao1c05504_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/ffd8eaf9c3d4/ao1c05504_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/656403bd25a4/ao1c05504_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/2ed545d8da18/ao1c05504_0013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/8502c2840204/ao1c05504_0014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/07ee1deaecac/ao1c05504_0015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/14163ebb46f0/ao1c05504_0016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/30f4bb92859d/ao1c05504_0017.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/9d4e516cb11c/ao1c05504_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/7c449ac8ec10/ao1c05504_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/e11718dde04f/ao1c05504_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/2f475c3c9f4b/ao1c05504_0018.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/20a264bc78ec/ao1c05504_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/655b9a96e140/ao1c05504_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/19f1e6d7cd83/ao1c05504_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/4a97a0f1f2a5/ao1c05504_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/16a3f471355e/ao1c05504_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/d6e2bd340da7/ao1c05504_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/ffd8eaf9c3d4/ao1c05504_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/656403bd25a4/ao1c05504_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/2ed545d8da18/ao1c05504_0013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/8502c2840204/ao1c05504_0014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/07ee1deaecac/ao1c05504_0015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/14163ebb46f0/ao1c05504_0016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e67c/8757340/30f4bb92859d/ao1c05504_0017.jpg

相似文献

1
Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells.用于有机太阳能电池供体材料和钙钛矿太阳能电池空穴传输材料的基于联噻吩并噻吩的小分子
ACS Omega. 2021 Dec 30;7(1):844-862. doi: 10.1021/acsomega.1c05504. eCollection 2022 Jan 11.
2
Designing of anthracene-arylamine hole transporting materials for organic and perovskite solar cells.设计用于有机和钙钛矿太阳能电池的蒽-芳胺空穴传输材料。
J Mol Graph Model. 2023 Jul;122:108464. doi: 10.1016/j.jmgm.2023.108464. Epub 2023 Apr 13.
3
Carbazole-based donor materials with enhanced photovoltaic parameters for organic solar cells and hole-transport materials for efficient perovskite solar cells.用于有机太阳能电池的具有增强光伏参数的咔唑基供体材料以及用于高效钙钛矿太阳能电池的空穴传输材料。
J Mol Model. 2022 Oct 26;28(11):367. doi: 10.1007/s00894-022-05351-0.
4
Designing of phenothiazine-based hole-transport materials with excellent photovoltaic properties for high-efficiency perovskite solar cells (PSCs).基于吩噻嗪的空穴传输材料的设计具有优异的光伏性能，用于高效钙钛矿太阳能电池（PSCs）。
Spectrochim Acta A Mol Biomol Spectrosc. 2023 Oct 5;298:122774. doi: 10.1016/j.saa.2023.122774. Epub 2023 Apr 26.
5
Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell.调谐基于吖啶-三苯胺（ACR-TPA）的新型空穴传输材料的光电性能，以用于高效钙钛矿和有机太阳能电池。
J Mol Graph Model. 2023 Sep;123:108526. doi: 10.1016/j.jmgm.2023.108526. Epub 2023 May 24.
6
Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells.通过改变辅助封端受体对基于五环芳族双内酰胺的小供体分子进行分子建模以提升有机太阳能电池的光伏特性
ACS Omega. 2022 Jun 8;7(24):20528-20541. doi: 10.1021/acsomega.2c00001. eCollection 2022 Jun 21.
7
Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell.通过改变受体来调整基于 ZOPTAN 核心的衍生物的光电性能，以提高有机太阳能电池的效率。
J Mol Model. 2021 Oct 10;27(11):316. doi: 10.1007/s00894-021-04922-x.
8
New bithiophene-based molecules as hole transporting materials for perovskite solar cells and or as donor for organic solar cells.新型基于联噻吩的分子作为钙钛矿太阳能电池的空穴传输材料和/或作为有机太阳能电池的给体。
Spectrochim Acta A Mol Biomol Spectrosc. 2024 Jan 15;305:123528. doi: 10.1016/j.saa.2023.123528. Epub 2023 Oct 13.
9
Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors.通过非稠环电子受体对DBT-4F衍生物进行侧链工程设计，以实现高性能非富勒烯有机太阳能电池的高效材料。
J Mol Model. 2024 May 29;30(6):190. doi: 10.1007/s00894-024-05977-2.
10
Side-Chain Engineering of Donor-Acceptor Conjugated Small Molecules As Dopant-Free Hole-Transport Materials for Efficient Normal Planar Perovskite Solar Cells.侧链工程施主-受体共轭小分子作为掺杂空穴传输材料用于高效的常规平面钙钛矿太阳能电池。
ACS Appl Mater Interfaces. 2019 Dec 26;11(51):48556-48563. doi: 10.1021/acsami.9b17386. Epub 2019 Dec 16.

引用本文的文献

1
Improving Small-Molecules Based OSCs Performance Through Molecular Optimization: A Computational DFT Analysis.通过分子优化提高基于小分子的有机太阳能电池性能：一项计算密度泛函理论分析
J Fluoresc. 2025 Jul 7. doi: 10.1007/s10895-025-04446-0.
2
Deciphering the Role of Rhodanine Flanked Non-Fullerene Acceptor Molecules for Efficient Organic Photovoltaics.解析罗丹宁侧基非富勒烯受体分子在高效有机光伏中的作用
Int J Mol Sci. 2025 Apr 2;26(7):3314. doi: 10.3390/ijms26073314.
3
Review on the DFT computation of bulk heterojunction and dye-sensitized organic solar cell properties.

本文引用的文献

1
Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells.设计具有用于有机太阳能电池的有前景光伏参数的基于三氮杂并四苯的供体材料。
RSC Adv. 2019 Aug 22;9(45):26402-26418. doi: 10.1039/c9ra03856f. eCollection 2019 Aug 19.
2
Designing dithienonaphthalene based acceptor materials with promising photovoltaic parameters for organic solar cells.设计具有用于有机太阳能电池的有前景的光伏参数的基于二噻吩并萘的受体材料。
RSC Adv. 2019 Oct 28;9(59):34496-34505. doi: 10.1039/c9ra06345e. eCollection 2019 Oct 23.
3
A facile and concise route to (hydroxybenzoyl)pyrido[2,3-]pyrimidine heterocycle derivatives: synthesis, and structural, spectral and computational exploration.
体相异质结与染料敏化有机太阳能电池性质的密度泛函理论计算综述。
J Mol Model. 2025 Feb 13;31(3):83. doi: 10.1007/s00894-025-06304-z.
4
Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach.通过密度泛函理论方法对基于双功能二烯丙基二甲基氯化铵的材料进行中心核工程设计以提高功率转换效率
ACS Omega. 2024 Mar 18;9(27):29205-29225. doi: 10.1021/acsomega.3c09215. eCollection 2024 Jul 9.
5
Designing Thieno[3,4-]pyrrole-4,6-dione Core-Based, A-D-A-D-A-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells.设计基于噻吩并[3,4-]吡咯-4,6-二酮核心的A-D-A-D-A型受体分子，以实现有机光伏电池中具有前景的光伏参数。
ACS Omega. 2024 Feb 2;9(6):6403-6422. doi: 10.1021/acsomega.3c04970. eCollection 2024 Feb 13.
6
Exploring the potential of end-capping acceptor engineering on indolo[3,2-]indole-based small molecules for efficient organic and perovskite solar cells.探索封端受体工程对基于吲哚并[3,2-]吲哚的小分子在高效有机和钙钛矿太阳能电池中的潜力。
RSC Adv. 2024 Feb 9;14(8):5248-5263. doi: 10.1039/d3ra08639a. eCollection 2024 Feb 7.
7
Quantum Modification of Indacenodithieno[3,2-]thiophene-Based Non-fullerene Acceptor Molecules for Organic Solar Cells of High Efficiency.用于高效有机太阳能电池的基于茚并二噻吩并[3,2-b]噻吩的非富勒烯受体分子的量子修饰
ACS Omega. 2023 Jun 7;8(24):21425-21437. doi: 10.1021/acsomega.2c07975. eCollection 2023 Jun 20.
8
Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential.基于二甲氧基茚并二噻吩的受体的量子建模，用于开发具有出色光伏潜力的半导体受体。
RSC Adv. 2023 Feb 6;13(7):4641-4655. doi: 10.1039/d2ra07957g. eCollection 2023 Jan 31.
9
Designing and Theoretical Study of Dibenzocarbazole Derivatives Based Hole Transport Materials: Application for Perovskite Solar Cells.基于二苯并咔唑衍生物空穴传输材料的设计与理论研究：在钙钛矿太阳能电池中的应用。
J Fluoresc. 2023 May;33(3):1201-1216. doi: 10.1007/s10895-023-03144-z. Epub 2023 Jan 11.
10
Designing dibenzosilole core based, A-π-A-π-D-π-A-π-A type donor molecules for promising photovoltaic parameters in organic photovoltaic cells.设计基于二苯并硅杂环戊二烯核的A-π-A-π-D-π-A-π-A型供体分子，以实现有机光伏电池中具有前景的光伏参数。
RSC Adv. 2022 Oct 13;12(45):29300-29318. doi: 10.1039/d2ra05934g. eCollection 2022 Oct 11.
一种简便且简洁的合成(羟基苯甲酰基)吡啶并[2,3 -]嘧啶杂环衍生物的方法：合成以及结构、光谱和计算研究
RSC Adv. 2019 Oct 28;9(59):34567-34580. doi: 10.1039/c9ra05415d. eCollection 2019 Oct 23.
4
Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response.探索由CH⋯F和CF⋯H介导的超分子排列形成氟化三联苯及其三阶非线性光学响应的理论预测。
RSC Adv. 2021 Feb 17;11(14):7766-7778. doi: 10.1039/d0ra08528f.
5
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications.通过修饰中心核来调控基于三苯胺（TPA）的小分子的光电特性以用于光伏应用。
J Mol Model. 2021 Aug 7;27(9):237. doi: 10.1007/s00894-021-04867-1.
6
End-capped group manipulation of non-fullerene acceptors for efficient organic photovoltaic solar cells: a DFT study.用于高效有机光伏太阳能电池的非富勒烯受体的封端基团操纵：一项密度泛函理论研究
Phys Chem Chem Phys. 2020 Oct 28;22(41):23586-23596. doi: 10.1039/d0cp03814h.
7
In Silico Modeling of New "Y-Series"-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells.用于高效有机太阳能电池的新型基于“Y 系列”的近红外敏感非富勒烯受体的计算机模拟
ACS Omega. 2020 Sep 8;5(37):24125-24137. doi: 10.1021/acsomega.0c03796. eCollection 2020 Sep 22.
8
Cathode engineering with perylene-diimide interlayer enabling over 17% efficiency single-junction organic solar cells.采用苝二酰亚胺中间层的阴极工程实现效率超过17%的单结有机太阳能电池。
Nat Commun. 2020 Jun 1;11(1):2726. doi: 10.1038/s41467-020-16509-w.
9
Towards multi-center glaucoma OCT image screening with semi-supervised joint structure and function multi-task learning.基于半监督联合结构与功能多任务学习的多中心青光眼 OCT 图像筛查。
Med Image Anal. 2020 Jul;63:101695. doi: 10.1016/j.media.2020.101695. Epub 2020 May 19.
10
Single-Junction Organic Photovoltaic Cells with Approaching 18% Efficiency.效率接近18%的单结有机光伏电池。
Adv Mater. 2020 May;32(19):e1908205. doi: 10.1002/adma.201908205. Epub 2020 Mar 29.