Structural and electronic properties of GaP nanowires

Date

2015-09-01

Author

Mohammad, Rezek
Katırcıoğlu, Şenay

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

189
views

0
downloads

Structural stability and electronic properties of bare and hydrogenated GaP nanowires in zinc-blende and wurtzite phases have been investigated using first-principles calculations based on density functional theory. It is determined that relaxation of the hydrogenated GaP nanowires is very small compared to that of their bare ones. The wurtzite structural hydrogenated GaP nanowires are found more stable than the zinc-blende structural ones by cohesive energy calculations. It is obtained that all the bare and hydrogenated GaP nanowires in zinc-blende and wurtzite phases considered in this work have semiconductor characteristics. The confinement effect, by which the energy gaps are increased with the decrease of the diameter, is demonstrated for the hydrogenated GaP nanowires in both zinc-blende and wurtzite phases. In contrast to the hydrogenated wurtzite GaP nanowires, the hydrogenated zinc-blende ones are found direct band gap materials for diameters in the range of similar to 9 < d(f) < similar to 21 angstrom.

Subject Keywords

GaP, Nanowire, Structural properties, Electronic properties, First-principles calculations

URI

https://hdl.handle.net/11511/48971

Journal

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

DOI

https://doi.org/10.1016/j.physe.2015.00.002

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Structural and electronic properties of InmSen microclusters: density functional theory calculations Erkoc, S; Katırcıoğlu, Şenay; Yilmaz, T (2001-06-15) We have investigated the structural and electronic properties of isolated InmSen microclusters for m + n less than or equal to 4 by performing density functional theory calculations. We have obtained the optimum geometries, possible dissociation channels and the electronic structure of the clusters considered.
Structural and electronic properties of ZnmCdn microclusters: density functional theory calculations Erkoç, Şakir (Elsevier BV, 2003-02-28) The structural and electronic properties of isolated neutral ZnmCdn clusters for m + n less than or equal to 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissociation channels of the clusters considered have been obtained.
Structural and electronic properties of carbon nanotubes Erkoç, Şakir (2000-02-01) The structural and electronic properties of optimized open-ended single-wall carbon nanotubes with zigzag geometry have been investigated. The calculations were performed using molecular mechanics, extended Huckel, and AM1-RHF semiempirical molecular orbital methods. it has been found that the density of states of the zigzag model is sensitive to the tube size and changes as the tube length increases. On the other hand the energetics of the tube shows an almost linear dependence to the tube length, and a co...
Structural and electronic properties of single-wall ZnO nanotubes Erkoç, Şakir; Kokten, H (Elsevier BV, 2005-07-01) The structural and electronic properties of armchair and zigzag models of single-wall ZnO nanotubes have been investigated by performing semiempirical molecular orbital self-consistent field calculations at the level of AM1 method within the RHF formulation. It has been found that these structures are stable and endothermic. The armchair model has zero net dipole moment, whereas the zigzag model has nonzero net dipole moment. The interfrontier molecular energy gap of these systems are different; the gap of ...
Structural, electronic and mechanical properties of W1-xTcxB2 alloys Sürücü, Gökhan; Colakoglu, K.; Deligoz, E.; ÇİFTCİ, YASEMİN (2013-10-01) A detailed theoretical study of the structural, elastic and electronic properties of W1-xTcxB2 (x=0.1 similar to 0.9) alloys is carried out by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient approximation (GGA). The most stable structure is found as W0.9Tc0.1B2 due to the lowest formation energy value and Band filling theory. Furthermore, the band structural and density of states (DOS) are computed for each composition x (0.1 similar to 0.9). Th...

Citation Formats

R. Mohammad and Ş. Katırcıoğlu, “Structural and electronic properties of GaP nanowires,” PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, pp. 213–219, 2015, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/48971.