Density Functional Based Tight Binding Study on Wurtzite ZnO Prismatic Nanoparticles

Nguyen Viet Minh; Vu Ngoc Tuoc; Le Thi Hong Lien

doi:10.15625/0868-3166/21/3/173

Density Functional Based Tight Binding Study on Wurtzite ZnO Prismatic Nanoparticles

Nguyen Viet Minh, Vu Ngoc Tuoc, Le Thi Hong Lien

Author affiliations

Authors

Nguyen Viet Minh
Vu Ngoc Tuoc
Le Thi Hong Lien

DOI:

https://doi.org/10.15625/0868-3166/21/3/173

Keywords:

Wurtzite Nano particles, Density functional based tight binding simulation

Abstract

We have performed the Density Functional Tight Binding (DFTB) study on the structural properties of Zinc Oxide Nanoparticles (NP), focusing on the effects induced by the surfaces and quantum size effect. Effects of surface relaxation and surface stress which is absent in atomistic model are taken carefully into account. The studying Nanoparticle size range up to 2.3nm. We illustrated the structural properties changes by decreasing NP sizes while the typical length of surface relaxation (about 1nm) remain unchanged and comparable with the particle size. The NP electronic properties, i.e. Density of State (DOS), charge transfer in hetero-bond also showed the deviation from bulk material value.

Downloads

Download data is not yet available.

Metrics

Metrics Loading ...

Downloads

Published

19-09-2011

How to Cite

[1]

N. V. Minh, V. N. Tuoc and L. T. H. Lien, Density Functional Based Tight Binding Study on Wurtzite ZnO Prismatic Nanoparticles, Comm. Phys. 21 (2011) 235. DOI: https://doi.org/10.15625/0868-3166/21/3/173.

Download Citation

Issue

Vol. 21 No. 3 (2011)

Section

Papers

License

Authors who publish with CIP agree with the following terms:

The manuscript is not under consideration for publication elsewhere. When a manuscript is accepted for publication, the author agrees to automatic transfer of the copyright to the editorial office.
The manuscript should not be published elsewhere in any language without the consent of the copyright holders. Authors have the right to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal’s published version of their work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
Authors are encouraged to post their work online (e.g., in institutional repositories or on their websites) prior to or during the submission process, as it can lead to productive exchanges or/and greater number of citation to the to-be-published work (See The Effect of Open Access).