A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons

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Title	A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons
Authors	Petrushenko, I.K.
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Keywords	Graphene nanoribbon Electronic structure DFT Nanostructure PBE
Type	Article
Date of Issue	2016
URI	http://essuir.sumdu.edu.ua/handle/123456789/49835
Publisher	Sumy State University
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Citation	I.K. Petrushenko, J. Nano- Electron. Phys. 8 No 4(2), 04052 (2016)
Abstract	We carry out quantum chemistry calculations on armchair graphene nanoribbons (AGNRs) using density-functional theory. PVE/SVP results for the dependence of energies of the highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO) as well as energy gaps on AGNR widths and lengths are presented. We compare the HOMO and LUMO energies of a series of AGNRs with those energies of fullerene C60 and its soluble derivative, PCBM, to ascertain whether it is possible to use such AGNRs as electron acceptors in organic solar cells. The influence of Stone-Wales defects embedded in the frameworks of AGNRs on their electronic properties is also studied.
Appears in Collections:	Журнал нано- та електронної фізики (Journal of nano- and electronic physics)