Molecular dynamics study of pristine and defective hexagonal BN, SiC and SiGe monolayers

K Sadki and FZ Zanane and M Ouahman and LB Drissi, MATERIALS CHEMISTRY AND PHYSICS, 242, 122474 (2020).

DOI: 10.1016/j.matchemphys.2019.122474

The structural and thermodynamical properties of 2D honeycomb hybrids are investigated over a wide temperatures range by carrying out atomistic simulations using Tersoff-type interatomic empirical potential. The variance of the radial distribution as well as the height correlation functions in terms of temperature and buckling parameter are discussed for the SiC, SiGe and BN compounds. A non-monotonic growth of mean square displacement is observed when increasing the defect concentration. The energetic of Stone-Wales defects and vacancies as well as the magnitude of thermally excited ripples for both pristine and defective monolayers increase significantly at higher temperatures, which is caused by the increase in bond lengths and atom's velocities, resulting in higher kinetic energy. It follows that thermal rippling is intricately related to thermal expansion.

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