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本文引用的文献

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Thiophene- and selenophene-based heteroacenes: combined quantum chemical DFT and spectroscopic Raman and UV-Vis-NIR study.基于噻吩和硒吩的杂并苯：量子化学密度泛函理论与拉曼光谱及紫外-可见-近红外光谱的联合研究
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Functionalized acenes and heteroacenes for organic electronics.用于有机电子学的功能化并苯和杂并苯
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Diffusion dynamics of the Li+ ion on a model surface of amorphous carbon: a direct molecular orbital dynamics study.
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Experimental and theoretical studies on the organic-inorganic hybrid compound: aluminum-NTCDA Co-deposited film.有机-无机杂化化合物：铝-NTCDA共沉积膜的实验与理论研究
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A highly pi-stacked organic semiconductor for field-effect transistors based on linearly condensed pentathienoacene.一种基于线性稠合五噻吩并苯的用于场效应晶体管的高度π堆积有机半导体。
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Synthesis and structure of fused alpha-oligothiophenes with up to seven rings.具有多达七个环的稠合α-低聚噻吩的合成与结构
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Radical ions from 3,3''',3''''-tris(butylsulfanyl)- 2,2':5',2'':5'',2''',5''',2'''':5'''',2'''''-sexithiophene: an experimental and theoretical study of the p- and n-doped oligomer.
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一维多稠合硒吩自由基阳离子的电子结构：密度泛函理论研究

Electronic structures of one-dimensional poly-fused selenophene radical cations: density functional theory study.

作者信息

Kawabata Hiroshi, Ohmori Shigekazu, Matsushige Kazumi, Tachikawa Hiroto

机构信息

Department of Electronic Science and Engineering, Kyoto University, Kyoto 615-8510, Japan; Venture Business Laboratory, Kyoto University, Kyoto 606-8501, Japan.

Venture Business Laboratory, Kyoto University, Kyoto 606-8501, Japan; Present address: National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki, 305-8565, Japan.

出版信息

Sci Technol Adv Mater. 2008 Jul 10;9(2):024405. doi: 10.1088/1468-6996/9/2/024405. eCollection 2008 Apr.

DOI:10.1088/1468-6996/9/2/024405
PMID:27877972
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5099729/
Abstract

Hybrid density functional theory (DFT) calculations have been carried out for neutral and radical cation species of a fused selenophene oligomer, denoted by Se(), where represents the number of selenophene rings in the oligomer, to elucidate the electronic structures at ground and low-lying excited states. A polymer of fused selenophene was also investigated using one-dimensional periodic boundary conditions (PBC) for comparison. It was found that the reorganization energy of a radical cation of Se() from a vertical hole trapping point to its relaxed structure is significantly small. Also, the reorganization energy decreased gradually with increasing , indicating that Se() has an effective intramolecular hole transport property. It was found that the radical cation species of Se() has a low-energy band in the near-IR region, which is strongly correlated to hole conductivity. The relationship between the electronic states and intramolecular hole conductivity was discussed on the basis of theoretical calculations.

摘要

已对一种稠合硒吩低聚物的中性和自由基阳离子物种进行了杂化密度泛函理论（DFT）计算，该低聚物用Se( )表示，其中 代表低聚物中硒吩环的数量，以阐明基态和低激发态的电子结构。还使用一维周期性边界条件（PBC）对稠合硒吩聚合物进行了研究以作比较。结果发现，Se( )的自由基阳离子从垂直空穴俘获点到其弛豫结构的重组能非常小。此外，重组能随着 的增加而逐渐降低，这表明Se( )具有有效的分子内空穴传输特性。结果发现，Se( )的自由基阳离子物种在近红外区域有一个低能带，这与空穴电导率密切相关。基于理论计算讨论了电子态与分子内空穴电导率之间的关系。