First-Principles Study on Physical Properties of a Single ZnO Monolayer with Graphene-Like Structure
Author: Tu, Z.C.
Source: Journal of Computational and Theoretical Nanoscience, Volume 7, Number 6, June 2010 , pp. 1182-1186(5)
Publisher: American Scientific Publishers
Abstract:The elastic, piezoelectric, electronic, and optical properties of a single ZnO monolayer (SZOML) with graphene-like structure are investigated from the first-principles calculations. The phonon dispersion curves contain three acoustic and three optical branches. At point, the out-of-plane acoustic mode has an asymptotic behavior ω(q) = Bq2 with B = 1.385 × 10-7 m2/s, while two in-plane acoustic modes have sound velocities 2.801 km/s and 8 095 km/s; the other three optical modes have frequencies 250 cm-1 566 cm-1, and 631 cm-1. The elastic and piezoelectric constants are obtained from the relaxed ion model. It is found that the SZOML is much softer than graphene, while it is a piezoelectric material. The electronic band gap is 3.576 eV, which implies that the SZOML is a wide band gap semiconductor. Many peaks exist in the linear optical spectra, where the first peak at 3.58 eV corresponds to the band gap of SZOML.
Document Type: Research article
Publication date: 2010-06-01
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
- Editorial Board
- Information for Authors
- Submit a Paper
- Subscribe to this Title
- Terms & Conditions
- ingentaconnect is not responsible for the content or availability of external websites