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Modeling study on the properties of GaN/AlN core/shell nanowires by surface effect suppression
Author(s) -
Tuoc Vu Ngoc,
Huan Tran Doan,
Lien Le Thi Hong
Publication year - 2012
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.201147514
Subject(s) - dangling bond , nanowire , materials science , shell (structure) , surface reconstruction , nitride , gallium nitride , core (optical fiber) , aluminium , surface (topology) , hydrogen , gallium , chemical physics , nanotechnology , composite material , optoelectronics , chemistry , geometry , layer (electronics) , silicon , metallurgy , mathematics , organic chemistry
Physical properties of a nano structure are dramatically affected by its surface reconstruction and quantum confinement. For a core/shell structured nanowire (NW), the core/shell interface also plays a key role. The effects induced solely by the surface reconstruction can be estimated by using a reference model in which the dangling bonds on the NW's surface are saturated by a number of pseudo hydrogen atoms with fractional charge. We present in this paper a first principles study on the role of the surface reconstruction in several series of gallium nitride/aluminum nitride core/shell structured NWs. We also show that the model of pseudo hydrogen atoms does suppress the effects of surface reconstruction on both structural and electronic properties of the NWs, thus the model can be used to estimate the role of surface reconstruction.