ICCAS OpenIR
Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level
Shuai, Zhigang1; Wang, Linjun1; Li, Qikai2
2011-03-04
Source PublicationADVANCED MATERIALS
ISSN0935-9648
Volume23Issue:9Pages:1145-1153
AbstractThe carrier mobility for carbon electronic materials is an important parameter for optoelectronics. We report here some recently developed theoretical tools to predict the mobility without any free parameters. Carrier scatterings with phonons and traps are the key factors in evaluating the mobility. We consider three major scattering regimes: i) where the molecular internal vibration severely induces charge self-trapping and, thus, the hopping mechanism dominates; ii) where both intermolecular and intramolecular scatterings come to play roles, so the Holstein-Peierls polaron model is applied; and, iii) where charge is well delocalized with coherence length comparable with acoustic phonon wavelength, so that a deformation potential approach is more appropriate. We develop computational methods at the first-principles level for the three different cases that have extensive potential application in rationalizing material design.
DOI10.1002/adma.201003503
Indexed BySCI
Language英语
WOS IDWOS:000288031300010
PublisherWILEY-BLACKWELL
Citation statistics
Cited Times:92[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73378
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
Affiliation1.Tsinghua Univ, Dept Chem, Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China
2.Chinese Acad Sci, BNLMS, Inst Chem, Key Lab Organ Solids, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Shuai, Zhigang,Wang, Linjun,Li, Qikai. Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level[J]. ADVANCED MATERIALS,2011,23(9):1145-1153.
APA Shuai, Zhigang,Wang, Linjun,&Li, Qikai.(2011).Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level.ADVANCED MATERIALS,23(9),1145-1153.
MLA Shuai, Zhigang,et al."Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level".ADVANCED MATERIALS 23.9(2011):1145-1153.
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