First principles computational study of wurtzite CdTe nanowires
نویسندگان
چکیده
An ab initio computational study was performed for wurtzite [0001] CdTe nanowires enclosed by ð10 10Þ surface facets over a range of diameters and crosssectional topologies. Calculations show that hexagonal nanowires are highly stable, possessing a large electronic band gap and a band structure without dispersionless states in the gap. Passivation of the dangling bonds for the largest hexagonal nanowire was found to have a minimal effect on the electronic structure, resulting in only a 0.05 eV increase in the band gap over the unpassivated nanowire.
منابع مشابه
The role of substrate surface alteration in the fabrication of vertically aligned CdTe nanowires.
Previously we have described the deposition of vertically aligned wurtzite CdTe nanowires derived from an unusual catalytically driven growth mode. This growth mode could only proceed when the surface of the substrate was corrupted with an alcohol layer, although the role of the corruption was not fully understood. Here, we present a study detailing the remarkable role that this substrate surfa...
متن کاملVertically aligned cadmium chalcogenide nanowire arrays on muscovite mica: a demonstration of epitaxial growth strategy.
We report a strategy for achieving epitaxial, vertically aligned cadmium chalcogenide (CdS, CdSe, and CdTe) nanowire arrays utilizing van der Waals epitaxy with (001) muscovite mica substrate. The nanowires, grown from a vapor transport process, exhibited diameter uniformity throughout their length, sharp interface to the substrate, and positive correlation between diameter and length with pref...
متن کاملDo all wurtzite nanotubes prefer faceted ones?
First-principles computations have been preformed to investigate the stability of one-dimensional (1D) crystalline nanowires, faceted nanotubes, and conventional single-walled nanotubes (SWNTs) with various sizes, as well as the two-dimensional infinitely single layers for several wurtzite materials. Regardless of the diameters, the SWNTs are more stable than sp(3)-dominated faceted nanotubes a...
متن کاملFirst-Principles Investigation of Density of States and Electron Density in Wurtzite In0.5Ga0.5 N Alloys with GGA-PBEsol Method
In present work, we have calculated the electronic properties including density of states and electron density for GaN, InN and InxGa1-xN in wurtzite phase for x=0.5. The study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. In this report we concluded that InxGa1-xN ba...
متن کاملCreating Single Boundary between Two CdTe (111) Wafers with Controlled Orientation by Wafer Bonding
Zinc-blende (ZB) CdTe has drawn great attention as optoelectronic and solar energy conversion materials since it has a near optimum band gap of 1.6 eV and a absorption coefficient greater than 5x10 5 /cm. CdTe can be either ZB or wurtzite (WZ) structures, resulting in different electronic properties. It has been reported that the twin superlattice with numerous twin boundaries in III-V and II-V...
متن کامل