Thermal transport characterization of hexagonal boron nitride nanoribbons using molecular dynamics simulation

• Published in: AIP advances Vol. 7; no. 10; pp. 105110 - 105110-11
• Main Authors: Khan, Asir Intisar, Navid, Ishtiaque Ahmed, Noshin, Maliha, Subrina, Samia
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 01.10.2017; AIP Publishing LLC
• Subjects: Atomic bonding; Boron; Boron nitride; Chemical bonds; Computer simulation; Dynamic structural analysis; Electronic devices; Electronic structure; Graphene; Heat conductivity; Heat transfer; Molecular dynamics; Nanoribbons; Nanostructure; Temperature dependence; Thermal conductivity; Thermodynamic properties; Transport; Vacancies
• ISSN: 2158-3226; 2158-3226
• DOI: 10.1063/1.4997036

Due to similar atomic bonding and electronic structure to graphene, hexagonal boron nitride (h-BN) has broad application prospects such as the design of next generation energy efficient nano-electronic devices. Practical design and efficient performance of these devices based on h-BN nanostructures would require proper thermal characterization of h-BN nanostructures. Hence, in this study we have performed equilibrium molecular dynamics (EMD) simulation using an optimized Tersoff-type interatomic potential to model the thermal transport of nanometer sized zigzag hexagonal boron nitride nanoribbons (h-BNNRs). We have investigated the thermal conductivity of h-BNNRs as a function of temperature, length and width. Thermal conductivity of h-BNNRs shows strong temperature dependence. With increasing width, thermal conductivity increases while an opposite pattern is observed with the increase in length. Our study on h-BNNRs shows considerably lower thermal conductivity compared to GNRs. To elucidate these aspects, we have calculated phonon density of states for both h-BNNRs and GNRs. Moreover, using EMD we have explored the impact of different vacancies, namely, point vacancy, edge vacancy and bi-vacancy on the thermal conductivity of h-BNNRs. With varying percentages of vacancies, significant reduction in thermal conductivity is observed and it is found that, edge and point vacancies are comparatively more destructive than bi-vacancies. Such study would contribute further into the growing interest for accurate thermal transport characterization of low dimensional nanostructures.