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Structural properties and energetics of GaAs nanowires

P. F. Lu ; H. W. Cao ; X. L. Zhang ; Z. Y. Yu ; N. N. Cai ; T. Gao ; Shumin Wang (Institutionen för mikroteknologi och nanovetenskap, Fotonik)
Physica. E, Low-Dimensional systems and nanostructures (1386-9477). Vol. 52 (2013), p. 34-39.
[Artikel, refereegranskad vetenskaplig]

Using the first-principles density functional theory, we have investigated the geometric structure and electronic properties of GaAs nanowires. Compared with bulk GaAs, wurtzite nanowires are found to be more stable over zinc-blende nanowires. A revised cohesive energy is provided based on the influence of different kinds of surface dangling bonds. Our calculation indicates that GaAs nanowires display bistability namely both zinc-blende and wurtzite nanowire will form around 90 A diameters. Furthermore, most GaAs nanowires are found to be semiconducting except for the zinc-blende nanowires. In zinc-blende nanowires it is mainly due to the twofold coordinated atoms associated with the surface state will decrease the band gap. Upon H passivation, these nanowires become semiconducting and the trend of the band gap decreases with the diameter increases.

Nyckelord: GaAs, Nanowire, Wurtzite, Zinc-blende, Electronic property, Band gap, generalized gradient approximation, electronic-structure, optical-properties, quantum wires, surfaces, atoms

Denna post skapades 2013-07-18.
CPL Pubid: 180204


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Institutionen för mikroteknologi och nanovetenskap, Fotonik



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