Theoretical Studies on the of Ambipolar Charge Transport in Terazulene Single Crystal†

doi:10.7503/cjcu20150446

Abstract

Abstract:

The quantum chemical calculations and the Marcus charge transfer theory were combined to study the charge transport property for holes and electrons in the terazulene single crystal. The angular resolution anisotropic and average charge mobilities were obtained simultaneously from a set of identical trajectories with random walk technique. Meanwhile, Terazulene showed similar molecular conjugation to naphthodithiophene, which was a good hole transport material. The different types of charge transport for terazulene and naphthodithiophene were analyzed, which provided insight for the influence of the molecular structures on the charge transport from a theoretical viewpoint.

Key words: Organic semiconductor terazulene, Charge mobility, Quantum chemical calculation, Charge transfer rate, Random walk simulation

CLC Number:

O649

TrendMD:

CHEN Jiuju. Theoretical Studies on the of Ambipolar Charge Transport in Terazulene Single Crystal^†[J]. Chem. J. Chinese Universities, 2016, 37(1): 121.

Figures/Tables 5

Fig.1 Molecular structures of terazulene(A) and NDT(B) as well as the molecular packing in their ab planes

Fig.3 Squared displacement ri2(t) vs. simulation time in the ab plane of terazulene single crystal at 300 K

Fig.4 Angular resolution anisotropic mobilities for hole and electron transport in the ab plane of Terazulene(A) and NDT(B) single crystals as a function of α ^Black lines represent the hole mobilities and gray lines represent the electron mobilities.

Table 1 Intermolecular transfer integrals of holes(Vh) and electrons(Ve) for the pathways of terazulene and NDT

Pathway	Terazulene				NDT
	PW91PW91/6-31+G(d,p)		B3LYP/6-31+G(d,p)		PW91PW91/6-31+G(d,p)		B3LYP/6-31+G(d,p)
	V_h/meV	V_e/meV	V_h/meV	V_e/meV	V_h/meV	V_e/meV	V_h/meV	V_e/meV
A₁	-41.0	70.0	-40.0	80.4	-17.0	20.5	-19.3	21.8
A₂	-41.0	70.0	-40.0	80.4	-17.0	20.6	-19.3	21.8
B₁	47.7	-23.9	47.9	-27.5	-57.7	5.6	-63.8	8.0
B₂	47.7	-23.9	47.9	-27.5	-57.7	5.6	-63.8	8.0
C₁	36.4	-41.5	-34.3	-48.1	-60.1	-5.4	-65.7	-4.8
C₂	36.4	-41.5	-34.3	-48.1	-60.1	-5.4	-65.7	-4.8

Table 2 2D Average mobility of holes and electrons in the ab plane of terazulene and NDT single crystals, respectively

Species	Average mobility/(cm²·V^-1·s^-1)
Species	Terazulene	Centrosymmetric NDT
Hole	2.67±0.10	3.09±0.09
Electron	3.08±0.09	0.064±0.004

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