## Abstract Electronic structures and carrier transport properties were studied based on abβinitio calculations for Au/ZnO/Au and Mg/ZnO/Mg twoβprobe models. Quantumβmechanically stable structures were obtained by density functional calculations. Electron transmission spectra and currentβvoltage ch
Nonlinear elasticity of monolayer zinc oxide honeycomb structures: A first-principles study
β Scribed by Rui Wang; Shaofeng Wang; Xiaozhi Wu; Shaorong Li; Lili Liu
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 346 KB
- Volume
- 43
- Category
- Article
- ISSN
- 1386-9477
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The band structure and dielectric function of a (6,6) single-walled zinc oxide nanotube (SWZONT) have been studied using the firstprinciples method within the pseudopotential density functional theory (DFT). We find that the (6,6) SWZONT has a direct band gap with an energy gap of 1.91 eV. The valen
A theoretical study of the structural and electronic properties of the interfaces between a set of III-V compound semiconductors of technological interest and their native oxides is reported. First-principles techniques have been applied to model the reaction of oxidation of the GaAs(0 0 1)-b2(2 Γ 4