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First-Principles Study on Physical Properties of a Single ZnO Monolayer with Graphene-Like Structure

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

Document Type: Research Article

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

Publication date: June 1, 2010

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  • 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.
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