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Title: Two-dimensional silica: Structural, mechanical properties, and strain-induced band gap tuning

Two-dimensional silica is of rising interests not only for its practical applications as insulating layers in nanoelectronics, but also as a model material to understand crystals and glasses. In this study, we examine structural and electronic properties of hexagonal and haeckelite phases of silica bilayers by performing first-principles calculations. We find that the corner-sharing SiO{sub 4} tetrahedrons in these two phases are locally similar. The robustness and resilience of these tetrahedrons under mechanical perturbation allow effective strain engineering of the electronic structures with band gaps covering a very wide range, from of that for insulators, to wide-, and even narrow-gap semiconductors. These findings suggest that the flexible 2D silica holds great promises in developing nanoelectronic devices with strain-tunable performance, and lay the ground for the understanding of crystalline and vitreous phases in 2D, where bilayer silica provides an ideal test-bed.
Authors:
;  [1] ;  [1] ;  [2]
  1. Applied Mechanics Laboratory, Department of Engineering Mechanics, and Center for Nano and Micro Mechanics, Tsinghua University, Beijing 100084 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22494855
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 1; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COVERINGS; CRYSTALS; DISTURBANCES; ELECTRONIC STRUCTURE; GLASS; LAYERS; MECHANICAL PROPERTIES; NANOELECTRONICS; PERFORMANCE; SEMICONDUCTOR MATERIALS; SILICA; SILICATES; SILICON OXIDES; STRAINS; TUNING; TWO-DIMENSIONAL CALCULATIONS; TWO-DIMENSIONAL SYSTEMS