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Information × Registration Number 2116U000611, Article popup.category Стаття Title popup.author popup.publication 01-01-2016 popup.source_user Сумський державний університет popup.source http://essuir.sumdu.edu.ua/handle/123456789/49835 popup.publisher Sumy State University Description 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. popup.nrat_date 2025-03-24 Close