A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons

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.

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“…The triggered notion of metamaterials aroused a great deal of consideration of scientists for this kind of stimulating applications in various frequency regimes from microwave, terahertz (THz), infrared (IR), optics, and acoustics, etc. In aerospace functionalities, invisibility yields prohibiting information about an object to attain radar-like detectors [1][2][3][4][5][6].…”

Effects of Stone-Wales Defect Position in Graphene Nanoribbon Field-Effect Transistor

“…Up to now, there a few studies related to the I-V characteristics of the GNRFET including the SW defects. However, resent investigations are mainly devoted to phenomenological aspects of the defected GNR channel with small dimensions or GNRFETs with randomly distributed SW defects [7,[12][13][14]. So, this work intends to address the impact of the SW defect on I-V characteristics along and across the GNR channel in regular dimensions.…”