Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility

	Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility
	Gali, Sai Manoj 1,2; D'Avino, Gabriele 3,4; Aurel, Philippe 1; Han, Guangchao 5; Yi, Yuanping 5; Papadopoulos, Theodoros A.6; Coropceanu, Veaceslav 7; Bredas, Jean-Luc 7; Hadziioannou, Georges 2; Zannoni, Claudio 8
刊名	JOURNAL OF CHEMICAL PHYSICS
	2017-10-07
卷号	147 期号:13
英文摘要	We present a computational approach to model hole transport in an amorphous semiconducting fluorene-triphenylamine copolymer (TFB), which is based on the combination of molecular dynamics to predict the morphology of the oligomeric system and Kinetic Monte Carlo (KMC), parameterized with quantum chemistry calculations, to simulate hole transport. Carrying out a systematic comparison with available experimental results, we discuss the role that different transport parameters play in the KMC simulation and in particular the dynamic nature of positional and energetic disorder on the temperature and electric field dependence of charge mobility. It emerges that a semi-quantitative agreement with experiments is found only when the dynamic nature of the disorder is taken into account. This study establishes a clear link between microscopic quantities and macroscopic hole mobility for TFB and provides substantial evidence of the importance of incorporating fluctuations, at the molecular level, to obtain results that are in good agreement with temperature and electric field-dependent experimental mobilities. Our work makes a step forward towards the application of nanoscale theoretical schemes as a tool for predictive material screening. Published by AIP Publishing.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/41247]
专题	化学研究所_有机固体实验室
作者单位	1.Univ Bordeaux, Inst Sci Mol, UMR 5255, Talence, France 2.Univ Bordeaux, Lab Chim Polymeres Organ, UMR 5629, Pessac, France 3.CNRS, Inst Neel, Grenoble, France 4.Grenoble Alpes Univ, Grenoble, France 5.Chinese Acad Sci, Inst Chem, Beijing, Peoples R China 6.Univ Chester, Dept Nat Sci, Chester, Cheshire, England 7.Georgia Inst Technol, Ctr Organ Photon & Elect, Atlanta, GA 30332 USA 8.Univ Bologna, Dipartimento Chim Ind Toso Montanari, Bologna, Italy
推荐引用方式 GB/T 7714	Gali, Sai Manoj,D'Avino, Gabriele,Aurel, Philippe,et al. Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility[J]. JOURNAL OF CHEMICAL PHYSICS,2017,147(13).
APA	Gali, Sai Manoj.,D'Avino, Gabriele.,Aurel, Philippe.,Han, Guangchao.,Yi, Yuanping.,...&Muccioli, Luca.(2017).Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility.JOURNAL OF CHEMICAL PHYSICS,147(13).
MLA	Gali, Sai Manoj,et al."Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility".JOURNAL OF CHEMICAL PHYSICS 147.13(2017).