A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons

Автори I.K. Petrushenko
Приналежність

Physical and Technical Institute, Irkutsk National Research Technical University, 83, Lermontov st., 664074, Irkutsk, Russia

Е-mail igor.petrushenko@istu.edu
Випуск Том 8, Рік 2016, Номер 4
Дати Одержано 22.08.2016, у відредагованій формі - 23.11.2016, опубліковано online - 30.11.2016
Посилання I.K. Petrushenko, J. Nano- Electron. Phys. 8 No 4(2), 04052 (2016)
DOI 10.21272/jnep.8(4(2)).04052
PACS Number(s) 31.15.E –, 61.48. – c, 62.20.de,71.15.Mb,
Ключові слова Graphene nanoribbon (3) , Electronic structure (3) , DFT (34) , Nanostructure (19) , PBE (6) .
Анотація 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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