Iqra Shafiq, Sana Nasrullah, Maria Zafar, Iram Irshad, Syed Muddassir Ali Mashhadi, Saifullah Bullo, Muhammad Arshad, Rajeh Alotaibi
{"title":"Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study","authors":"Iqra Shafiq, Sana Nasrullah, Maria Zafar, Iram Irshad, Syed Muddassir Ali Mashhadi, Saifullah Bullo, Muhammad Arshad, Rajeh Alotaibi","doi":"10.1002/poc.4663","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>Herein, a series of fluorinated quinoxaline core–based chromophores (<b>MTH1-MTH6</b>) with A<sub>1</sub>–<i>π</i>–A<sub>2</sub>–<i>π</i>–A<sub>1</sub> configuration was designed by structural modulation of end-capped acceptors in <b>MTHR</b>. The quantum chemical calculations were accomplished at MPW1PW91/6-311G(d,p) functional to explore optoelectronic and photovoltaic properties of these designed compounds. The findings revealed that all the derivatives exhibited narrow band gap (<i>E</i><sub>gap</sub> = 2.163–2.666 eV) with red shift spectra (610.24–766.944 eV in chloroform) as compared with <b>MTHR</b>. The designed compounds exhibited comparable open-circuit voltage (<i>V</i><sub>oc</sub>) and higher power conversion efficiencies (PCEs) as compared with the <b>MTHR</b>. Among the entitled chromophores, <b>MTH1</b> was found to be a promising chromophore for organic solar cells (OSCs) owning to its lowest <i>E</i><sub>gap</sub> (2.163 eV) with highest absorption peak (766.944 nm in chloroform and 717.709 nm in gaseous phase). The aforementioned findings indicate that molecular engineering of chromophores with extended acceptors enhances photovoltaic response, and this motivates researchers to develop highly effective photovoltaic devices.</p>\n </div>","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":"38 1","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physical Organic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/poc.4663","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ORGANIC","Score":null,"Total":0}
引用次数: 0
Abstract
Herein, a series of fluorinated quinoxaline core–based chromophores (MTH1-MTH6) with A1–π–A2–π–A1 configuration was designed by structural modulation of end-capped acceptors in MTHR. The quantum chemical calculations were accomplished at MPW1PW91/6-311G(d,p) functional to explore optoelectronic and photovoltaic properties of these designed compounds. The findings revealed that all the derivatives exhibited narrow band gap (Egap = 2.163–2.666 eV) with red shift spectra (610.24–766.944 eV in chloroform) as compared with MTHR. The designed compounds exhibited comparable open-circuit voltage (Voc) and higher power conversion efficiencies (PCEs) as compared with the MTHR. Among the entitled chromophores, MTH1 was found to be a promising chromophore for organic solar cells (OSCs) owning to its lowest Egap (2.163 eV) with highest absorption peak (766.944 nm in chloroform and 717.709 nm in gaseous phase). The aforementioned findings indicate that molecular engineering of chromophores with extended acceptors enhances photovoltaic response, and this motivates researchers to develop highly effective photovoltaic devices.
期刊介绍:
The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.