Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates

doi:10.1039/c6cp08165g

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	Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates
	Xue, Hong-Tao 1,2; Boschetto, Gabriele 2; Krompiec, Michal 3; Morse, Graham E.3; Tang, Fu-Ling 1; Skylaris, Chris-Kriton 2
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017-02-21
卷号	19 期号:7 页码:5617-5628
ISSN号	1463-9076
DOI	10.1039/c6cp08165g
英文摘要	In this work, the crystal properties, HOMO and LUMO energies, band gaps, density of states, as well as the optical absorption spectra of fullerene C-60 and its derivative phenyl-C-61-butyric-acid-methyl-ester (PCBM) co-crystallised with various solvents such as benzene, biphenyl, cyclohexane, and chlorobenzene were investigated computationally using linear-scaling density functional theory with plane waves as implemented in the ONETEP program. Such solvates are useful materials as electron acceptors for organic photovoltaic (OPV) devices. We found that the fullerene parts contained in the solvates are unstable without solvents, and the interactions between fullerene and solvent molecules in C-60 and PCBM solvates make a significant contribution to the cohesive energies of solvates, indicating that solvent molecules are essential to keep C-60 and PCBM solvates stable. Both the band gap (Eg) and the HOMO and LUMO states of C-60 and PCBM solvates are mainly determined by the fullerene parts contained in solvates. Chlorobenzene-and ortho-dichlorobenzene-solvated PCBM are the most promising electron-accepting materials among these solvates for increasing the driving force for charge separation in OPVs due to their relatively high LUMO energies. The UV-Vis absorption spectra of solvent-free C-60 and PCBM crystals in the present work are similar to those of C-60 and PCBM thin films shown in the literature. Changes in the absorption spectra of C-60 solvates relative to the solvent-free C-60 crystal are more significant than those of PCBM solvates due to the weaker effect of solvents on the pi-stacking interactions between fullerene molecules in the latter solvates. The main absorptions for all C-60 and PCBM crystals are located in the ultraviolet (UV) region.
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000395671100076
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/155436]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
作者单位	1.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China; 2.Univ Southampton, Sch Chem, Southampton, Hants, England; 3.Merck Chem Ltd, Chilworth Tech Ctr, Univ Parkway, Southampton SO16 7QD, Hants, England
推荐引用方式 GB/T 7714	Xue, Hong-Tao,Boschetto, Gabriele,Krompiec, Michal,et al. Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(7):5617-5628.
APA	Xue, Hong-Tao,Boschetto, Gabriele,Krompiec, Michal,Morse, Graham E.,Tang, Fu-Ling,&Skylaris, Chris-Kriton.(2017).Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(7),5617-5628.
MLA	Xue, Hong-Tao,et al."Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.7(2017):5617-5628.