Nuo Liu, Yongxin Yao, Guiping Zhang, Ning Lu, Caizhuang Wang, Kaiming Ho
We report a first-principles study of the organic functional group effect on the electronic structure of graphene nano-ribbon (aGNRs-f), since the strong covalent binding of organic molecules on semiconductor sides makes it ideal for the immobilization of functional organic materials. It is shown that the CH2C6H5 functionalized group does not produce any electronic states in the gap. The side-effect of the functional group indicates the fine band gap tuning, in which the band gaps are direct, and the band gap size can be tailored by changing both the density of the organic functional group and the width of the aGNRs-f. The carriers at conduction band minimum and valence band maximum are located in both CH2C6H5 and aGNR regions when the density of the CH2C6H5 is big; while they distribute dominantly in aGNR region when the density of the organic functional group becomes small. The band gap modulation effects make the aGNRs-f good candidates for nano-channels in field effect devices, solar cells with higher efficiency and high mobility due to the direct band gap and small carrier effective masses.
View original:
http://arxiv.org/abs/1302.0097
No comments:
Post a Comment