Van der Waals effects on structure and optical properties in organic photovoltaics

G?tz Andreas W.; Rodríguez Juan I.; Castillo‐Alvarado Fray L.; Trujillo‐González Daniel E.

摘要

Abstract >We have recently reported that dispersion forces can have drastic effects on the structure and charge separation in organic photovoltaics (OPVs) (Martinez et al., J. Phys. Chem. C 121, 20?134 [2017]). Here we investigate dimer complexes formed by the polymer P3HT and the fullerene derivative PCBM. We show how van der Waals (vdW) interactions affect the geometrical structure, which has strong effects on the electronic structure and UV‐Vis absorption spectrum. Time‐dependent density functional theory calculations demonstrate that the experimentally observed blue‐shift of the absorption maximum of P3HT/PCBM OPV cells with respect to pure P3HT results mainly from distortions in P3HT due to vdW interactions between donor and acceptor fragments. Reduced absorption in the red region of the UV‐Vis spectrum results from distortions of P3HT and small charge transfer between P3HT and PCBM. These results are in qualitative agreement with experiments and recent theoretical results on the corresponding solid‐state films. </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> >我们最近报道，色散力量可以对结构和电荷分离有机的剧烈影响光伏（OPVS）（Martinez等，J. phys。化学。C 121,20？134 [2017]）。在这里，我们研究了聚合物P3HT和富勒烯衍生物PCBM形成的二聚体复合物。我们展示了范德华（VDW）相互作用如何影响几何结构，对电子结构和UV-Vis吸收光谱产生强烈影响。时间依赖性密度函数理论计算表明，实验观察到P3HT / PCBM OPV细胞的吸收最大值的蓝移主要是由于供体和受体片段之间的VDW相互作用导致P3HT的畸变。 UV-VIS谱的红色区域的吸收降低，从P3HT和PCBM之间的P3HT和小电荷转移产生的畸变。这些结果与实验和最近的相应固态膜上的理论结果进行了定性协议。</ 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-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2019年第14期</span><b style="margin: 0 2px;">|</b><span>共10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=G?tz Andreas W.&option=202" target="_blank" rel="nofollow">G?tz Andreas W.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Rodríguez Juan I.&option=202" target="_blank" rel="nofollow">Rodríguez Juan I.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Castillo‐Alvarado Fray L.&option=202" target="_blank" rel="nofollow">Castillo‐Alvarado Fray L.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Trujillo‐González Daniel E.&option=202" target="_blank" rel="nofollow">Trujillo‐González Daniel E.;</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>San Diego Supercomputer CenterUniversity of California San DiegoLa Jolla California;</p> <p>Escuela Superior de Física y MatemáticasInstituto Politécnico NacionalCiudad de México Mexico;</p> <p>Escuela Superior de Física y MatemáticasInstituto Politécnico NacionalCiudad de México Mexico;</p> <p>Escuela Superior de Física y MatemáticasInstituto Politécnico NacionalCiudad de México Mexico;</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/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</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=OPV&option=203" rel="nofollow">OPV;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=P3HT‐PCBM&option=203" rel="nofollow">P3HT‐PCBM;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=TDDFT&option=203" rel="nofollow">TDDFT;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=UV‐Vis&option=203" rel="nofollow">UV‐Vis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=van der Waals&option=203" rel="nofollow">van der Waals;</a> </p> <div class="translation"> 机译：p3ht pcbm;tddft;紫外线;van der waals; 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