Imperial College London
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Professor Martyn A McLachlan

Faculty of Engineering, Department of Materials

Professor of Thin Films, Interfaces and Electronic Devices
 
 
 
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Contact

 

+44 (0)20 7594 9692martyn.mclachlan Website

 
 
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Location

 

401 HMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Berdiyorov:2015:10.1063/1.4923352,
author = {Berdiyorov, G and Harrabi, K and Mehmood, U and Peeters, FM and Tabet, N and Zhang, J and Hussein, IA and McLachlan, MA},
doi = {10.1063/1.4923352},
journal = {Journal of Applied Physics},
title = {Derivatization and diffusive motion of molecular fullerenes: Ab initio and atomistic simulations},
url = {http://dx.doi.org/10.1063/1.4923352},
volume = {118},
year = {2015}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C60 fullerene. As a typical example, we consider [6,6]-phenyl-C61-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C60 and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C60 is an order of magnitude larger than the one for PCBM.
AU  - Berdiyorov,G
AU  - Harrabi,K
AU  - Mehmood,U
AU  - Peeters,FM
AU  - Tabet,N
AU  - Zhang,J
AU  - Hussein,IA
AU  - McLachlan,MA
DO  - 10.1063/1.4923352
PY  - 2015///
SN  - 1089-7550
TI  - Derivatization and diffusive motion of molecular fullerenes: Ab initio and atomistic simulations
T2  - Journal of Applied Physics
UR  - http://dx.doi.org/10.1063/1.4923352
UR  - http://hdl.handle.net/10044/1/40067
VL  - 118
ER  -
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