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.

Keywords: PHONON DISPERSION; ELASTIC AND PIEZOELECTRIC CONSTANTS; ELECTRONIC BAND STRUCTURE; OPTICAL DIELECTRIC FUNCTIONS; FIRST-PRINCIPLES

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2010.1470

Publication date: 2010-06-01

More about this publication?

• 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

Related content

• In this: publication
• By this: publisher
• In this Subject: Physical & Theoretical Chemistry ,  Materials & Manufacturing ,  Genetics
• By this author: Tu, Z.C.

Website © Publishing Technology. Article copyright remains with the publisher, society or author(s) as specified within the article.

• Terms and conditions
• Privacy policy
• Information for advertisers