FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials
نویسندگان
چکیده
منابع مشابه
Modelling charge transport in organic semiconductors with a fragment-orbital based surface hopping method
Charge transport in organic semiconductors is an important current topic of research, but the exact nature of the charge transport remains an unresolved question. Experimental evidence exists to support either of two common models (band-like transport or small polaronic hopping) and various computational simulations suggest that for the standard parameter ranges for organic semiconducting devic...
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In this paper, we used the time-of-flight (TOF) of a charge packet, that injected by a voltage pulse to calculate the drift velocity and mobility of holes in organic semiconducting polymers. The technique consists in applying a voltage to the anode and calculating the time delay in the appearance of the injected carriers at the other contact. The method is a simple way to determine the charge t...
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We have recently introduced an efficient semi-empirical non-adiabatic molecular dynamics method for the simulation of charge transfer/transport in molecules and molecular materials, denoted fragment orbital-based surface hopping (FOB-SH) [J. Spencer et al., J. Chem. Phys. 145, 064102 (2016)]. In this method, the charge carrier wavefunction is expanded in a set of charge localized, diabatic elec...
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Organic semiconductors have been extensively studied ever since the successful fabrication of organic light-emitting diodes (OLED).4 2-44 Due to their success, it is becoming increasingly important to understand the theory behind the properties of organic materials. In order to exploit all the advantages of implementing organic materials to construct devices, a detailed understanding of charge-...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4960144