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Mechanical and electronic properties of stoichiometric silicene and germanene oxides from first‐principles
Author(s) -
Wang Yanli,
Ding Yi
Publication year - 2013
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201307110
Subject(s) - germanene , silicene , materials science , stoichiometry , graphene , zigzag , nanoelectronics , band gap , electronic structure , condensed matter physics , nanotechnology , chemical physics , chemistry , physics , optoelectronics , geometry , mathematics
Using first‐principles calculations, we investigate the fully oxidized silicene and germanene with stoichiometric ratio Si:O/Ge:O = 1:1. For both compounds, the zigzag ether‐like conformation (z‐sSiO/z‐sGeO) is found to be the most energetically favorable structure. These z‐sSiO and z‐sGeO nanosheets have prominent elastic characteristics, which even exhibit an unconventional auxetic behavior with negative Poisson ratios. After oxidation, the semi‐metallic nanosheets are transformed into semiconductors with narrow direct band gaps. Due to the anisotropic mechanical and electronic properties, the z‐sSiO and z‐sGeO possess an axially high intrinsic charge mobility up to the order of 10 4 cm 2 /Vs, which is comparable to that of graphene nanoribbons. Our studies demonstrate that the silicene and germanene oxides have peculiar mechanical and electronic properties, which endow these nanostructures for potential applications in nanoelectronics and devices. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)