Related papers: Surface Effects on the Piezoelectricity of ZnO Nan…
We perform molecular dynamics (MD) simulations to investigate the effect of polar surfaces on the thermal transport in zinc oxide (ZnO) nanowires. We find that the thermal conductivity in nanowires with free polar (0001) surfaces is much…
Hexagonal [0001] nonpassivated ZnO nanowires are studied with density functional calculations. The band gap and Young's modulus in nanowires which are larger than those in bulk ZnO increase along with the decrease of the radius of…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
We perform molecular dynamics simulations to investigate the effect of polar surfaces on the quality (Q)-factors of zinc oxide (ZnO) nanowire-based nanoresonators. We find that the Q-factors in ZnO nanoresonators with free polar (0001)…
The elasticity and piezoelectricity of zinc oxide (ZnO) crystals and single layers are investigated from the first-principles calculations. It is found that a ZnO thin film less than three Zn-O layers prefers a planar graphite-like…
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…
We report first principles density functional calculations of the spontaneous polarizations, piezoelectric constants and elastic constants for the II-VI wurtzite structure ZnO, MgO and CdO. Using our self interaction corrected…
Colloidal zinc oxide (ZnO) nanoparticles are frequently used in the field of organic photovoltaics for the realization of solution-producible, electron-selective interfacial layers. Despite of the widespread use, there is a lack of detailed…
Dielectric nano-swithes made of the materials that exhibit piezoelectric and/or flexoelectric properties with significant electro-mechanical coupling are considered. In this case, a nonuniform strain field may locally break inversion…
The piezoelectric nanomaterial ZnO exhibits an excellent piezoelectric response that can transduce mechanical energy into electrical signals by applying pressure. The piezoelectric behavior of ZnO nanostructures (especially nanorods or…
A new study explores the distinct roles of spontaneous polarization and piezoelectric polarization in piezo-phototronic coupling. This investigation focuses on differences in photocatalytic and piezo-photocatalytic performance using sodium…
Nanowires play a pivotal role across a spectrum of disciplines such as nanoelectromechanical systems, nanoelectronics, and energy applications. As nanowires continue to diminish in dimensions, their mechanical characteristics are…
Polarization dynamics and domain structure evolution in ferroelectric Al$_{0.93}$B$_{0.07}$N are studied using piezoresponse force microscopy and spectroscopies in ambient and controlled atmosphere environments. The application of negative…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
This paper reports the application of zinc oxide (ZnO) in the pressure sensors that can be integrated with a microelectromechanical system (MEMS). ZnO is one of the materials that has received a great deal of attention due to its unique…
In recent years, the investigation of low-dimensional ferroelectrics has attracted great attention for their promising applications in nano devices. Piezoelectricity is one of the most core properties of ferroelectric materials, which plays…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
Surface stresses, in nano-sized anode particles undergoing chemomechanical interactions, have a relaxing effect on the diffusion-induced stresses thus improving the mechanical endurance of the particles, whereas, the compressive effect of…
Surface effect responsible for some size-dependent characteristics can become distinctly important for piezoelectric nanomaterials with inherent large surface-to-volume ratio. In this paper, we investigate the surface effect on the free…