First-principles investigations on the anisotropic charge transport in 4,4 '-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1 '-biphenyl single crystal

Lin, LiliKTH,Teoretisk kemi och biologi,Shandong Normal Univ, Coll Phys & Elect, China (författare)

QC 20140912
We applied the master equation method to investigate the anisotropic transport property of the 4,4'-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1'-biphenyl molecular crystal based on first-principles calculation. It is found that the hole mobility has the largest value along the [100] direction, while electrons have the best transport property along the [010] direction. The anisotropic transport property was found to have close relationship with the charge transfer integral which is determined by the molecular stacking network in the crystals as well as the intermolecular frontier orbital overlap. In addition, the effect of the charge carrier density and the electronic field on the charge transport was also studied, and little effect was found except that the density is larger than 0.01 and the electronic field is increased to 1.0 x 106 V/cm. The kinetic Monte Carlo simulation method has also been used to study the anisotropic charge transport property, and consistent results were obtained as with the master equation method.

Li, XinKTH,Teoretisk kemi och biologi(Swepub:kth)u1omz1ee (författare)
Tian, GuangjunKTH,Teoretisk kemi och biologi(Swepub:kth)u13a4y32 (författare)
Geng, Hua (författare)
Shuai, Zhigang (författare)
Luo, YiKTH,Teoretisk kemi och biologi,Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, China(Swepub:kth)u126eitw (författare)
KTHTeoretisk kemi och biologi (creator_code:org_t)

Ingår i:Theoretical Chemistry accounts: Springer Science and Business Media LLC133:9, s. 1551-1432-881X1432-2234

Av författaren/redakt...: Lin, Lili; Li, Xin; Tian, Guangjun; Geng, Hua; Shuai, Zhigang; Luo, Yi

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