Classical molecular dynamics study of structural properties of pristine and defective mono-layer 2D h-BNNSs

Abstract

Magopa T.M Kekana, Thuto E. Mosuang, Nikiwe Mhlanga, Mokete A. Mahladisa, Lucky M. Sikhwivhilu

The structural, stability and vacancy properties of both defect-free and defected 2D h-BNNSs were studied using the classical molecular dynamics (MD) approach. The calculations were performed in the canonical (NVT Evans) and isothermal-isobaric (NPT Hoover) ensembles using the Tersoff potentials with the Verlet leapfrog algorithm to obtain reliable structural properties and energies for defect-free, boron (B) and nitrogen (N) vacancies. B and N defect energies were calculated relative to the bulk defect-free total energies, and the results suggest that N vacancy is the most stable vacancy as compared to the B vacancy. The radial distribution functions (RDF) and structure factors were used to predict the most probable structural form. Mean square displacement (MSD) suggests that the mobility of B and N atoms in the system increases with an increase in the surface area of the nanosheets. Results obtained were compared with the bulk defect-free h-BNNSs.

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