Density Functional Based Tight Binding Study on Wurtzite Zno Prismatic Nanoparticles
نویسنده
چکیده
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. PACS: 31.15.E-, 61.46.Km, 61.46.Np, 71.15.-m, 73.20.-r Keyword: Wurtzite Nano particles, Density functional based tight binding simulation
منابع مشابه
Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach
Due to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young's moduli and average potential energy of the straight and curved graphenes with different curvat...
متن کامل2 4 N ov 2 00 3 A first - principles study of wurtzite - structure MnO
We present results of a density functional theory study of MnO in the wurtzite structure. Our motivation is provided by recent experiments reporting ferromagnetism in Mn-doped wurtzite-structure ZnO. We find that wurtzite MnO a) is not strongly energetically disfavored compared with the ground state rocksalt MnO, b) shows strong magneto-structural coupling and c) has a piezoelectric response th...
متن کاملAn SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System
We have developed an efficient scheme for the generation of accurate repulsive potentials for self-consistent charge density-functional-based tight-binding calculations, which involves energy-volume scans of bulk polymorphs with different coordination numbers. The scheme was used to generate an optimized parameter set for various ZnO polymorphs. The new potential was subsequently tested for ZnO...
متن کاملFirst-principles study of the electronic and optical properties of ZnO and ZnS wurtzite nanoclusters
Zinc oxide (ZnO) and zinc sulphide (ZnS) nanostructures have emerged in recent years as promising candidates in the development of nanoscale electronic and photonic devices. Theoretical studies on the properties of nanosized wurtzite ZnO and ZnS are rather scarce and their electronic and optical properties are largely unknown to date. As a part of a more general theoretical effort aimed at the ...
متن کاملCytotoxicity effects of synthesized ZnO and Zn0.97X0.03O (X=Li, Na, and K) nanoparticles by the gelatin-based sol-gel method
Objective: In this study we would like to report the synthesis of pure and group I element doping of ZnO nanoparticles (ZnO-NPs) prepared using gelatin. The use of natural polymers for the preparation of the pure and doped nanoparticles can result in achieving low cost and eco-friendly advantages.Materials and Method: Pure and doped ZnO-NPs were obtained at 500 °C and The cytotoxicity of nanopa...
متن کامل