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Ab initio modeling of small diameter silicon nanowires
Author(s) -
Durandurdu Murat
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200541524
Subject(s) - nanowire , ab initio , silicon , materials science , diamond , band gap , passivation , hydrogen , ab initio quantum chemistry methods , condensed matter physics , molecular physics , computational chemistry , nanotechnology , optoelectronics , chemistry , composite material , physics , organic chemistry , layer (electronics) , molecule
Using ab initio calculations, we predict stable small diameter silicon nanowires. The wires are constructed from the expended phases of silicon, clathrate Si(34) and Si(46) structures, and found to be energetically more favorable than the diamond type nanowires at the same diameters. Furthermore, the wires are semiconducting with band gap energy of 0.22 eV and 0.34 eV. Chemical passivation of the wires with hydrogen induces a broadening of band gap energy due to the quantum size effect and increases the hardness of the wires. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)