Temperature, Length and Orientation Dependency of Single-Layer Black Phosphorus Nano Ribbons in-plane Thermal Conductivity: A Molecular Dynamics Study
Paper ID : 1342-ICNS
Authors:
Mostafa Meshkin Ghalam1, School of Mechanical Engineering, College of Engineering, University of Tehran Mahnama *1, Masoumeh Ozmaian2
1School of Mechanical Engineering, College of Engineering, University of Tehran
2Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, United States
Abstract:
As a novel two-dimensional (2D) structure, single-layer black phosphorus (SLBP) has drawn vast attention of research works due to its scarce mechanical, thermal and electrical characteristics. These properties are mainly originated from its unique crystal structure that in a way resembles the graphene’s honeycomb lattice pattern. In this study, large-scale classical non-equilibrium molecular dynamics (NEMD) simulations have been performed to study the effects of temperature, length and also chirality on thermal conductivity (TC) of SLBP nano-ribbons (SLBPNRs). The outcomes show relatively high in-plane orientation-dependent anisotropic behaviour in TC for SLBPNR. This behaviour is valid under different temperatures and lengths of the structure. Moreover, it is explored that TC does not have a monotonic trend with increasing temperature, while it has an ascending behaviour with length. After an initial ascending tendency, TC gets a descending trend gradually by temperature rise, which is in a rational agreement with the prior related studies
Keywords:
Molecular Dynamics; Thermal Conductivity; Black Phosphorus; Nano Ribbons; Phosphorene
Status : Abstract Accepted (Poster Presentation)