Density Functional Based Tight Binding Study on Wurtzite ZnO Prismatic Nanoparticles

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


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.


Wurtzite Nano particles, Density functional based tight binding simulation

Full Text:


DOI: Display counter: Abstract : 95 views. PDF : 63 views.


  • There are currently no refbacks.

Editorial Office:

Communications in Physics

1st Floor, A16 Building, 18B Hoang Quoc Viet Street, Cau Giay District, Hanoi, Vietnam

Tel: (+84) 024 3791 7102 


Copyright by