Donor and acceptor levels of organic photovoltaic compounds from first principles

CORC > 厦门大学 > 物理技术－已发表论文

	Donor and acceptor levels of organic photovoltaic compounds from first principles
	Dabo, Ismaila ; Ferretti, Andrea ; Park, Cheol-Hwan ; Poilvert, Nicolas ; Li, Yanli ; Cococcioni, Matteo ; Marzari, Nicola ; Li YL(李艳丽)
刊名	http://dx.doi.org/10.1039/c2cp43491a
	2013
关键词	DENSITY-FUNCTIONAL THEORY POLYCYCLIC AROMATIC-HYDROCARBONS PHOTOELECTRON-SPECTROSCOPY IONIZATION-POTENTIALS ELECTRON-AFFINITIES GREENS-FUNCTION SOLAR-CELLS GAS-PHASE CLUSTERS SYSTEMS
英文摘要	French National Research Agency [ANR 12-BS04-0001]; Italian MIUR [FIRB-RBFR08FOAL_001]; NSF EAR [0810272]; NSF CAREER award [DMR 1151738]; Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has been plagued by the inaccuracy or computational cost of conventional first-principles calculations. In this work, we demonstrate that orbital-dependent density-functional theory based upon Koopmans' condition [Phys. Rev. B, 2010, 82, 115121] is apt for describing donor and acceptor levels for a wide variety of organic molecules, clusters, and oligomers within a few tenths of an electron-volt relative to experiment, which is comparable to the predictive performance of many-body perturbation theory methods at a fraction of the computational cost.
语种	英语
出版者	ROYAL SOC CHEMISTRY
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/91797]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Dabo, Ismaila,Ferretti, Andrea,Park, Cheol-Hwan,et al. Donor and acceptor levels of organic photovoltaic compounds from first principles[J]. http://dx.doi.org/10.1039/c2cp43491a,2013.
APA	Dabo, Ismaila.,Ferretti, Andrea.,Park, Cheol-Hwan.,Poilvert, Nicolas.,Li, Yanli.,...&李艳丽.(2013).Donor and acceptor levels of organic photovoltaic compounds from first principles.http://dx.doi.org/10.1039/c2cp43491a.
MLA	Dabo, Ismaila,et al."Donor and acceptor levels of organic photovoltaic compounds from first principles".http://dx.doi.org/10.1039/c2cp43491a (2013).