Prediction of Charge Transport Properties of Molecular Materials by Ab Initio Molecular Orbital Calculations
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ABSTRACTWe 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.
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1975 ◽
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1981 ◽
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