Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials

doi:10.1021/ar400306k

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	Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials
	Shuai, Zhigang 1,2; Wang, Dong 1,2; Peng, Qian 3,4; Geng, Hua 3,4
刊名	ACCOUNTS OF CHEMICAL RESEARCH
	2014-11-01
卷号	47 期号:11 页码:3301-3309
ISSN号	0001-4842
DOI	10.1021/ar400306k
英文摘要	CONSPECTUS: Organic optoelectronic materials are used in a variety of devices, including light-emitting diodes, field-effect transistors, photovoltaics, thermoelectrics, spintronics, and chemico- and biosensors. The processes that determine the intrinsic optoelectronic properties occur either in the photoexcited states or within the electron-pumped charged species, and computations that predict these optical and electrical properties would help researchers design new materials. In this Account, we describe recent advances in related density functional theory (DFT) methods and present case studies that examine the efficiency of light emission, carrier mobility, and thermoelectric figures of merit by calculation of the electron-vibration couplings.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000345262200012
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/50547]
专题	中国科学院化学研究所
通讯作者	Shuai, Zhigang
作者单位	1.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 2.Tsinghua Univ, MOE Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China 3.Chinese Acad Sci, Key Lab Organ Solids, Beijing 100190, Peoples R China 4.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Shuai, Zhigang,Wang, Dong,Peng, Qian,et al. Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials[J]. ACCOUNTS OF CHEMICAL RESEARCH,2014,47(11):3301-3309.
APA	Shuai, Zhigang,Wang, Dong,Peng, Qian,&Geng, Hua.(2014).Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials.ACCOUNTS OF CHEMICAL RESEARCH,47(11),3301-3309.
MLA	Shuai, Zhigang,et al."Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials".ACCOUNTS OF CHEMICAL RESEARCH 47.11(2014):3301-3309.