用于高效光伏材料的氟化喹喔啉核基发色团的结构模型:DFT 研究

IF 1.9 4区 化学 Q2 CHEMISTRY, ORGANIC
Iqra Shafiq, Sana Nasrullah, Maria Zafar, Iram Irshad, Syed Muddassir Ali Mashhadi, Saifullah Bullo, Muhammad Arshad, Rajeh Alotaibi
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引用次数: 0

摘要

在此,通过对 MTHR 中末端封端的受体进行结构调整,设计出了一系列以氟化喹喔啉为核心的发色团(MTH1-MTH6),其构型为 A1-π-A2-π-A1。量子化学计算在 MPW1PW91/6-311G(d,p) 功能下完成,以探索这些设计化合物的光电和光伏特性。研究结果表明,与 MTHR 相比,所有衍生物都具有窄带隙(Egap = 2.163-2.666 eV)和红移光谱(氯仿中为 610.24-766.944 eV)。与 MTHR 相比,设计的化合物显示出相当的开路电压(Voc)和更高的功率转换效率(PCE)。在上述发色团中,MTH1 具有最低的 Egap(2.163 eV)和最高的吸收峰(氯仿中为 766.944 nm,气相中为 717.709 nm),因此有望成为有机太阳能电池(OSC)的发色团。上述研究结果表明,对具有扩展受体的发色团进行分子工程设计可增强光电响应,这也促使研究人员开发出高效的光电设备。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study

Herein, a series of fluorinated quinoxaline core–based chromophores (MTH1-MTH6) with A1π–A2π–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.

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来源期刊
CiteScore
3.60
自引率
11.10%
发文量
161
审稿时长
2.3 months
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.
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