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Prediction of Charge Transport Properties of Molecular Materials by Ab Initio Molecular Orbital Calculations

Published online by Cambridge University Press:  21 March 2011

Wataru Sotoyama ,
Tomoaki Hayano ,
Hiroyuki Sato ,
Azuma Matsuura  and
Toshiaki Narusawa
Wataru Sotoyama
Affiliation:
Materials & Material Engineering Laboratories, Fujitsu Laboratories Ltd. 10-1 Morinosato-Wakamiya, Atsugi 243-0197, Japan
Tomoaki Hayano
Affiliation:
Materials & Material Engineering Laboratories, Fujitsu Laboratories Ltd. 10-1 Morinosato-Wakamiya, Atsugi 243-0197, Japan
Hiroyuki Sato
Affiliation:
Materials & Material Engineering Laboratories, Fujitsu Laboratories Ltd. 10-1 Morinosato-Wakamiya, Atsugi 243-0197, Japan
Azuma Matsuura
Affiliation:
Materials & Material Engineering Laboratories, Fujitsu Laboratories Ltd. 10-1 Morinosato-Wakamiya, Atsugi 243-0197, Japan
Toshiaki Narusawa
Affiliation:
Materials & Material Engineering Laboratories, Fujitsu Laboratories Ltd. 10-1 Morinosato-Wakamiya, Atsugi 243-0197, Japan
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Abstract

We developed a method to predict the charge transport (CT) type (hole or electron) in molecular materials that uses molecular orbital calculations. The hole-and-electron-mobility ratios of molecular materials were calculated based on molecular structural reorganization energies in a charge hopping process. The CT types predicted from the calculated mobility ratios agreed with those experimentally obtained in seven of the eight model molecules.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 660: Symposia JJ – Organic Electronic & Photonic Materials and Devices , 2000 , JJ5.18
Copyright
Copyright © Materials Research Society 2001

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References

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