关于有机小分子噻吩给体材料DRCN系列光电性能差异的理论研究
首发时间:2018-08-31
摘要:噻吩类小分子因具有固定的分子量、化学结构容易修饰等优点被广泛应用于有机太阳能电池给体材料中。本文基于具有奇偶效应的DRCN(n=5-9)噻吩给体材料,通过模拟计算再现了DRCN在基态、激发态的基本性质,如HOMO/LUMO以及开路电压、吸收光谱等。为了进一步探究DRCN系列中奇数噻吩单元(n=5,7,9)给体分子光电性能优于偶数噻吩单元(n=6,8)给体分子的原因,我们分别从激子结合能及偶极矩角度进行猜想并通过计算进行验证。此外基于DRCN5T、DRCN6T分别作为奇偶给体分子代表探究了该类小分子噻吩给体材料中烷基支链、末端基团取向对给体分子的性能影响。通过研究发现,偶极矩是影响DRCN系列奇偶噻吩单元给体分子光电性能差异的主要因素,而激子结合能对其没有太大影响。
关键词: 物理化学 含时密度泛函 噻吩小分子给体材料 溶剂效应 吸收光谱 偶极矩 激子结合能
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Theoretical Study on the Difference of Photoelectric Properties of Organic Small Molecular Weight Thiophene Donor Materials
Abstract: Small molecules like thiophene are widely used in organic solar cell donor materials because of their fixed molecular weight and easy modification of chemical structure. Based on the DRCN (n=5-9) thiophene donor materials with odd-even effect, the basic properties of DRCN in the ground state and excited state, such as the frontier molecular orbital and open circuit voltage and absorption spectrum, are reproduced by calculation. In order to further explore the reasons why the photoelectric properties of the odd-numbered thiophene units (n=5,7,9) in the DRCN series are better than those of the even-numbered thiophene units (n=6,8), we separately combine the exciton binding energy and dipole moment and verified by calculation. In addition, based on DRCN5T and DRCN6T as the representative of the odd-numbered thiophene,even-numbered thiophene donor molecule, respectively, the influence of the alkyl branch and the orientation of the terminal group on the performance of the donor molecule in the small molecule thiophene donor material was investigated. It is found through research that the dipole moment is the main factor affecting the difference in the photoelectric properties of the donor molecules of the DRCN series of odd-even thiophene units, and the exciton binding energy does not have much influence on it.
Keywords: Physical chemistry time-dependent density functional thiophene small molecule donor material solvent effect absorption spectrum dipole moment exciton binding energy
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