Publication Date:
2014-08-21
Description:
The electronic transport properties of molecular bridges constructed by C 60 and B 80 molecules which have the same symmetry are investigated by first principles calculations combined with a non-equilibrium Green's function technique. It is found that, like C 60 , monomer B 80 is a good conductor arising from the charge transfer from the leads to the molecule, while the dimer (B 80 ) 2 and (C 60 ) 2 are both insulators due to the potential barrier formed at the molecule-molecule interface. Our further study shows that, although both the homogeneous dimer (B 80 ) 2 and (C 60 ) 2 display poor conductivity, the heterogeneous dimer B 80 C 60 shows a very high conductance as a result from the decreased HOMO-LUMO gap and the excess charge redistribution. Finally, we find that the conductivity of both (B 80 ) 2 and (C 60 ) 2 can be significantly improved by electron doping, for example, by doping C in (B 80 ) 2 and doping N in (C 60 ) 2 .
Print ISSN:
0021-8979
Electronic ISSN:
1089-7550
Topics:
Physics
