Yang Jiang, Chuang Yao, Xin Wang, Yezi Yang, Jinshan Wang
{"title":"透视具有蒽核心的二维融合环状四转子形非富勒烯受体。","authors":"Yang Jiang, Chuang Yao, Xin Wang, Yezi Yang, Jinshan Wang","doi":"10.1021/acs.jpca.4c04756","DOIUrl":null,"url":null,"abstract":"<p><p>Previous studies have demonstrated the remarkable properties of quad-rotor-shaped two-dimensional nonfullerene acceptors (2D NFAs), which encompass exceptional electron affinity, robust sunlight absorption, effective exciton separation, and accelerated electron transfer capabilities. Naphthalene has been demonstrated to be a significant 2D fused core to construct high-performance 2D NFAs. However, synthesizing such materials through existing synthetic pathways poses a significant challenge. In this work, we designed four 2D NFAs (TEA-SIC, TEA-SIC-8F, TEA-SIC-OH, and TEA-SIC-OH-8F) with an anthracene core. These NFAs can theoretically be synthesized into a quad-rotor configuration through a seven-step synthetic process. Theoretical calculations have demonstrated that these 2D NFAs exhibit superior electron-accepting abilities, enhanced sunlight absorption, and more efficient exciton dissociation compared to Y6. Furthermore, TEA-SIC and TEA-SIC-8F exhibited impressive electron mobilities of 1.76 × 10<sup>-3</sup> cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup> and 1.18 × 10<sup>-3</sup> cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup>, respectively, indicating their suitability for the development of high-performance organic solar cells (OSCs). Although TEA-SIC-OH and TEA-SIC-OH-8F have lower electron mobility, their high sunlight absorption and efficient exciton separation suggest potential as third components in ternary OSCs. These 2D NFAs also exhibit a commendable solubility in most alcohol-based solvents, indicating their potential for specialized applications in the fabrication of stacked OSCs. These findings provide valuable insights for the future design of synthesizable high-performance 2D NFAs.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A Perspective on 2D Fused-Ring Quad-Rotor-Shaped Nonfullerene Acceptors with an Anthracene Core.\",\"authors\":\"Yang Jiang, Chuang Yao, Xin Wang, Yezi Yang, Jinshan Wang\",\"doi\":\"10.1021/acs.jpca.4c04756\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Previous studies have demonstrated the remarkable properties of quad-rotor-shaped two-dimensional nonfullerene acceptors (2D NFAs), which encompass exceptional electron affinity, robust sunlight absorption, effective exciton separation, and accelerated electron transfer capabilities. Naphthalene has been demonstrated to be a significant 2D fused core to construct high-performance 2D NFAs. However, synthesizing such materials through existing synthetic pathways poses a significant challenge. In this work, we designed four 2D NFAs (TEA-SIC, TEA-SIC-8F, TEA-SIC-OH, and TEA-SIC-OH-8F) with an anthracene core. These NFAs can theoretically be synthesized into a quad-rotor configuration through a seven-step synthetic process. Theoretical calculations have demonstrated that these 2D NFAs exhibit superior electron-accepting abilities, enhanced sunlight absorption, and more efficient exciton dissociation compared to Y6. Furthermore, TEA-SIC and TEA-SIC-8F exhibited impressive electron mobilities of 1.76 × 10<sup>-3</sup> cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup> and 1.18 × 10<sup>-3</sup> cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup>, respectively, indicating their suitability for the development of high-performance organic solar cells (OSCs). Although TEA-SIC-OH and TEA-SIC-OH-8F have lower electron mobility, their high sunlight absorption and efficient exciton separation suggest potential as third components in ternary OSCs. These 2D NFAs also exhibit a commendable solubility in most alcohol-based solvents, indicating their potential for specialized applications in the fabrication of stacked OSCs. These findings provide valuable insights for the future design of synthesizable high-performance 2D NFAs.</p>\",\"PeriodicalId\":59,\"journal\":{\"name\":\"The Journal of Physical Chemistry A\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-09-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Physical Chemistry A\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jpca.4c04756\",\"RegionNum\":2,\"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":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c04756","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
A Perspective on 2D Fused-Ring Quad-Rotor-Shaped Nonfullerene Acceptors with an Anthracene Core.
Previous studies have demonstrated the remarkable properties of quad-rotor-shaped two-dimensional nonfullerene acceptors (2D NFAs), which encompass exceptional electron affinity, robust sunlight absorption, effective exciton separation, and accelerated electron transfer capabilities. Naphthalene has been demonstrated to be a significant 2D fused core to construct high-performance 2D NFAs. However, synthesizing such materials through existing synthetic pathways poses a significant challenge. In this work, we designed four 2D NFAs (TEA-SIC, TEA-SIC-8F, TEA-SIC-OH, and TEA-SIC-OH-8F) with an anthracene core. These NFAs can theoretically be synthesized into a quad-rotor configuration through a seven-step synthetic process. Theoretical calculations have demonstrated that these 2D NFAs exhibit superior electron-accepting abilities, enhanced sunlight absorption, and more efficient exciton dissociation compared to Y6. Furthermore, TEA-SIC and TEA-SIC-8F exhibited impressive electron mobilities of 1.76 × 10-3 cm2 V-1 s-1 and 1.18 × 10-3 cm2 V-1 s-1, respectively, indicating their suitability for the development of high-performance organic solar cells (OSCs). Although TEA-SIC-OH and TEA-SIC-OH-8F have lower electron mobility, their high sunlight absorption and efficient exciton separation suggest potential as third components in ternary OSCs. These 2D NFAs also exhibit a commendable solubility in most alcohol-based solvents, indicating their potential for specialized applications in the fabrication of stacked OSCs. These findings provide valuable insights for the future design of synthesizable high-performance 2D NFAs.
期刊介绍:
The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.