{"title":"Polarized molecular wires for efficient photo-generation of free electric charge carriers","authors":"Mikołaj Martyka, Joanna Jankowska","doi":"10.1039/d5cp00025d","DOIUrl":null,"url":null,"abstract":"In this study, five all-organic polarized molecular wires (PMWs) for photovoltaic applications are introduced and investigated by means of theoretical-chemistry methods. Structurally based on polarized pyrrole and isoindole moieties, the proposed systems demonstrate efficient and ultrafast charge separation upon light absorption. The relevant PMW properties are evaluated using semi-empirical and ab initio quantum-chemical calculations, as well as nonadiabatic molecular dynamics simulations. For each system, individual mechanism of charge-carriers separation is identified and characterized, with all proposed wires exhibiting remarkable charge-carrier separation efficiencies and rates. Furthermore, the designed PMW structures enable their straightforward incorporation into more extended molecular frameworks.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"27 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d5cp00025d","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
Abstract
In this study, five all-organic polarized molecular wires (PMWs) for photovoltaic applications are introduced and investigated by means of theoretical-chemistry methods. Structurally based on polarized pyrrole and isoindole moieties, the proposed systems demonstrate efficient and ultrafast charge separation upon light absorption. The relevant PMW properties are evaluated using semi-empirical and ab initio quantum-chemical calculations, as well as nonadiabatic molecular dynamics simulations. For each system, individual mechanism of charge-carriers separation is identified and characterized, with all proposed wires exhibiting remarkable charge-carrier separation efficiencies and rates. Furthermore, the designed PMW structures enable their straightforward incorporation into more extended molecular frameworks.
期刊介绍：
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
