Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulation
Farzadian O. Yousefi F. Shafiee M. Khoeini F. Spitas C. Kostas K.V.
June 2024Elsevier Inc.
Journal of Molecular Graphics and Modelling
2024#129
The graphene-like monolayer of carbon, boron and nitrogen that maintains the native hexagonal atomic lattice (BCN), is a novel semiconductor with special thermal properties. Herein, with the aid of a non-equilibrium molecular dynamics approach (NEMD), we study phonon thermal rectification in a hybrid system of pure graphene and BCN (G-BCN) in various configurations under a series of positive and negative temperature gradients. We begin by investigating the relation of thermal rectification to samples mean temperature, T, and the imposed temperature difference, ΔT, between the two heat baths at its ends. We then move to explore the effect of varying strain levels of our sample on thermal rectification, followed by Kapitza resistance calculations at the G-BCN interface, which shed light on the interface effects on thermal rectification. Our simulation results reveal a BCN-configuration-dependent behavior of thermal rectification. Finally, the underlying mechanism leading to a preferred direction for phonons is studied using phonon density of states (DOS) on both sides of the G-BCN interface.
Graphene-BCN interface , Kapitza resistance , Molecular dynamics , Phonon density of states , Thermal rectification
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Department of Physics, School of Sciences and Humanities, Nazarbayev University, Astana, 010000, Kazakhstan
Department of Physics, University of Zanjan, Zanjan, 45195-313, Iran
Department of Electrical and Computer Engineering, Nazarbayev University, Astana, 010000, Kazakhstan
Department of Mechanical, Materials and Manufacturing Engineering, University of Nottingham Ningbo, China
Department of Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Astana, 010000, Kazakhstan
Department of Physics
Department of Physics
Department of Electrical and Computer Engineering
Department of Mechanical
Department of Mechanical and Aerospace Engineering
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