Theoretical investigation into charge mobility in 4,4′-bis(1-naphthylphenylamino)biphenyl

被引：16

作者：

Gao, Hongze ^{[1
]}

机构：

[1] Chinese Peoples Armed Police Force Acad, Fundamental Dept, Langfang 065000, Hebei, Peoples R China

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2010年 / 127卷 / 5-6期

关键词：

DFT; Charge transport; Marcus theory; 4,4 '-bis(1-naphthylphenylamino)biphenyl (NPB); ELECTRON-TRANSFER REACTIONS; DENSITY-FUNCTIONAL THEORY; TRIPHENYLAMINE DERIVATIVES; ORGANIC SEMICONDUCTORS; TRANSPORT-PROPERTIES; CONFORMATION; CHEMISTRY; PROPERTY; AMINES;

D O I：

10.1007/s00214-010-0804-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory (DFT) and Marcus charge transport theory were employed to investigate the charge transport properties of 4,4'-bis(1-naphthylphenylamino)biphenyl (NPB), which is widely used as hole-transport material in organic photoelectron devices. Using an incoherent transport model, we respectively calculated its electron and hole mobility (mu). It has high electron-transport efficiency (mu(electron) = 1.43 x 10(-2) cm(2)/(V.s)) than that of hole (mu(hole) = 1.62 x 10(-3) cm(2)/(V.s)). The results are consistent with the experiment Tse et al. (Appl Phys Lett 89, 262102, 2006), and the difference was explained in terms of the spatial extent of the frontier orbitals.

引用

页码：759 / 763

页数：5

共 27 条

[1] EFFECT OF ELECTRONIC STATES OF TRIPHENYLAMINE DERIVATIVES ON THEIR CHARGE TRANSPORT-PROPERTIES [J].

ARATANI, S ;

KAWANISHI, T ;

KAKUTA, A .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS, 1991, 30 (9B) :L1656-L1658

[2] Effect of molecular orbital distributions on charge transport properties of polymers doped with triphenylamine derivatives [J].

Aratani, S ;

Kawanishi, T ;

Kakuta, A .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS, 1996, 35 (4A) :2184-2189

[3] A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5] Charge hopping in molecular wires as a sequence of electron-transfer reactions [J].

Berlin, YA ;

Hutchison, GR ;

Rempala, P ;

Ratner, MA ;

Michl, J .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (19) :3970-3980

[6]

Chen C. H., 2007, ORGANIC ELECTROLUMIN

[7] Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations [J].

Deng, WQ ;

Goddard, WA .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (25) :8614-8621

[8]

Frisch MJ, 2003, GAUSSIAN 03 REVISION

[9] N,N′-bis(1-naphthyl)-N,N′-diphenyl-1,1′-biphenyl-4,4′-diamine [J].

Huang, LQ ;

Cao, QY ;

Yi, C ;

Yang, CJ ;

Gao, XC .

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2006, 62 :O2075-O2076

[10] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

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