Optoelectronic and charge‐transport properties of truxene, isotruxene, and its heteroatomic (N, O, Si, and S) analogs: A        <fc >DFT</fc>DFT        study

Tripathi Anuj; Prabhakar Chetti

摘要

Abstract >The main objective of this work is to provide a detailed study of optoelectronic and charge‐transport properties of truxene, isotruxene, and their heteroatomic analogs (azatruxene and isoazatruxene, oxatruxene and isooxatruxene, silatruxene and isosilatruxene, and thiatruxene and isothiatruxene). Systematic studies of these molecules were performed by means of the density functional theory (DFT) and time‐dependent DFT (TD‐DFT) calculations. Electronic excitations (absorption spectra), reorganization energies (hole‐ and electron‐transport properties), electron affinities (EAs), ionization potentials (IPs), hole extraction potentials (HEPs), and electron extraction potentials (EEPs) for all the molecules were reported. Based on the comparative study, it is showed that thiatruxenes (isothiatruxene) are better hole‐transport materials than other truxene (isotruxene) analogs. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“Main”XML：Lang =“en”> <标题类型=“main”>抽象</ title> >本工作的主要目标是提供光电和充电性能的详细研究葡萄环，异膦烯及其杂原子学类似物（氮酸盐和异冈酸盐，氧司烯和异氧盐盐，硅酸盐和甲磺酸盐和硫代噻吩和异噻吩）。通过密度泛函理论（DFT）和时间依赖性DFT（TD-DFT）计算进行这些分子的系统研究。电子激发（吸收光谱），重组能量（孔和电子传输性能），电子亲和力（EAS），电离电位（IPS），孔提取电位（HEPS）和所有分子的电子提取电位（EEPS）是报道。基于对比研究，表明噻吩（异噻吩）是比其他氧环（异膦烯）类似物更好的孔输送材料。</ p> </摘要> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-35546/'>《Journal of Physical Organic Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2019年第6期</span><b style="margin: 0 2px;">|</b><span>共9页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Tripathi Anuj&option=202" target="_blank" rel="nofollow">Tripathi Anuj;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Prabhakar Chetti&option=202" target="_blank" rel="nofollow">Prabhakar Chetti;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Department of ChemistryNational Institute of TechnologyKurukshetra Haryana India;</p> <p>Department of ChemistryNational Institute of TechnologyKurukshetra Haryana India;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/4796.html" title="有机化学一般性问题">有机化学一般性问题;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=azatruxene and isoazatruxene&option=203" rel="nofollow">azatruxene and isoazatruxene;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=oxatruxene and isooxatruxene&option=203" rel="nofollow">oxatruxene and isooxatruxene;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=silatruxene and isosilatruxene&option=203" rel="nofollow">silatruxene and isosilatruxene;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=thiatruxene and isothiatruxene&option=203" rel="nofollow">thiatruxene and isothiatruxene;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=truxene and isotruxene&option=203" rel="nofollow">truxene and isotruxene;</a> </p> <div class="translation"> 机译：亚氮烷和异冈酸盐;氧酸锌和异氧盐;硅酸盐和甲硅烷磺酸;亚硫酸盐和异噻吩;蒸碘和异膦烯; 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Optoelectronic and charge‐transport properties of truxene, isotruxene, and its heteroatomic (N, O, Si, and S) analogs: A DFTDFT study

摘要