Berlin 2015 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 71: New concepts and new materials

HL 71.3: Talk

Thursday, March 19, 2015, 10:45–11:00, EW 201

Thermal rectification in asymmetric MoS₂ nanoribbons: a non-equilibrium molecular dynamics study — •Leonardo Medrano Sandonas^1,2, Rafael Gutierrez¹, Arezoo Dianat¹, and Gianaurelio Cuniberti^1,3,4 — ¹Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany — ²Max Planck Institute for the Physics of Complex Systems, 01187 Dresden, Germany — ³Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden, Germany — ⁴Dresden Center for Computational Materials Science (DCCMS), TU Dresden, 01062 Dresden, Germany

We provide insights into the design and understanding of thermal rectifiers based on asymmetric MoS₂ nanoribbons. Non-equilibrium molecular dynamics (NEMD) simulations are used to study the influence of geometrical shapes on the thermal rectification. Our results point out that asymmetric MoS₂ nanoribbons can display considerable thermal rectification. Moreover, this rectifier effect increases with the asymmetry degree of the device but, as expected, it weakens with increasing linear dimensions. Among the geometrical shapes studied in the present work, T−shaped MoS₂ nanoribbons present the highest thermal rectification for each asymmetry degree. We also found that vibrational modes for frequencies greater than 380 cm⁻¹ are almost fully localized and spatially distributed on the edges of the asymmetric nanoribbons. Thus, similar to asymmetric and defective nanostructures made of a single material, we find that lateral confinement of the vibrational modes is a mechanism of thermal rectification in MoS₂ nanoribbons.