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Electronic transport of silicon nanowires with surface defects
Author(s) -
Li Junwen,
Jayasekera Thushari,
Meunier Vincent,
Mintmire John W.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22342
Subject(s) - nanowire , conductance , silicon , quantum wire , hamiltonian (control theory) , electron transport chain , materials science , nanotechnology , silicon nanowires , density functional theory , chemical physics , quantum , chemistry , condensed matter physics , computational chemistry , optoelectronics , physics , quantum mechanics , mathematical optimization , biochemistry , mathematics
We report first‐principle results for the electronic transport properties of silicon nanowires along the 〈110〉 direction with hydroxyl surface defects. The Hamiltonian and overlap matrices of the system are obtained using an all‐electron, Gaussian‐basis, local‐density functional approach adapted for helical symmetry and the transport calculation makes use of the Landauer approach. We show that the hydroxyl defects can greatly reduce the conductance of hydrogen‐passivated Si nanowires and can be used to tune the conductance of the silicon nanowires. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009