Elasticity and piezoelectricity of zinc oxide crystals, single layers, and possible single-walled nanotubes

Abstract

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 structure to the wurtzite structure. ZnO single layers are much more flexible than graphite single layers in the elasticity and stronger than boron nitride single layers in the piezoelectricity. Single-walled ZnO nanotubes (SWZONTs) can exist in principle because of their negative binding energy. The piezoelectricity of SWZONTs depends on their chirality. For most ZnO nanotubes except the zigzag type, twists around the tube axis will induce axial polarizations. A possible scheme is proposed to achieve the SWZONTs from the solid-vapor phase process with carbon nanotubes as templates.

6 pages, 4 figures

References in corpus (7)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory
• Density-functional study of the structure and stability of ZnO surfaces
• Single- and multi-walled carbon nanotubes viewed as elastic tubes with Young's moduli dependent on layer number
• Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory
• Nanotube Piezoelectricity
• Molecular Motor Constructed from a Double-Walled Carbon Nanotube Driven by Axially Varying Voltage

Cited by in corpus (6)

• First-principles study of polarization in ZnMgO
• Strain-tunable band parameters of ZnO monolayer in graphene-like honeycomb structure
• Effects of the number of layers on the vibrational, electronic and optical properties of alpha lead oxide
• Study of morphology effects on magnetic interactions and band gap variations for 3$d$ late transition metal bi-doped ZnO nano structures by hybrid DFT calculations
• Invariant Wide Bandgaps in Honeycomb Monolayer and Single-Walled Nanotubes of IIB-VI Semiconductors
• Inducing and Manipulating Magnetization in Two-Dimensional ZnO by Strain and External Gating