Premium
The finite‐size effect on the transport properties in edge‐modified graphene nanoribbon‐based molecular devices
Author(s) -
Ding Zongling,
Jiang Jun,
Xing Huaizhong,
Shu Haibo,
Huang Yan,
Chen Xiaoshuang,
Lu Wei
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21760
Subject(s) - graphene , conductance , density functional theory , quantum tunnelling , materials science , enhanced data rates for gsm evolution , graphene nanoribbons , tight binding , condensed matter physics , band gap , acceptor , exponential function , chemical physics , optoelectronics , nanotechnology , electronic structure , computational chemistry , chemistry , physics , mathematics , telecommunications , mathematical analysis , computer science
The size‐dependence on the electronic and transport properties of the molecular devices of the edge‐modified graphene nanoribbon (GNR) slices is investigated using density‐functional theory and Green's function theory. Two edge‐modifying functional group pairs are considered. Energy gap is found in all the GNR slices. The gap shows an exponential decrease with increasing the slice size of two vertical orientations in the two edge terminated cases, respectively. The tunneling probability and the number of conducting channel decreases with increasing the GNR‐slices size in the junctions. The results indicate that the acceptor‐donor pair edge modulation can improve the quantum conductance and decrease the finite‐size effect on the transmission capability of the GNR slice‐based molecular devices.