skip to main content

Title: Thermal transport properties of metal/MoS{sub 2} interfaces from first principles

Thermal transport properties at the metal/MoS{sub 2} interfaces are analyzed by using an atomistic phonon transport model based on the Landauer formalism and first-principles calculations. The considered structures include chemisorbed Sc(0001)/MoS{sub 2} and Ru(0001)/MoS{sub 2}, physisorbed Au(111)/MoS{sub 2}, as well as Pd(111)/MoS{sub 2} with intermediate characteristics. Calculated results illustrate a distinctive dependence of thermal transfer on the details of interfacial microstructures. More specifically, the chemisorbed case with a stronger bonding exhibits a generally smaller interfacial thermal resistance than the physisorbed. Comparison between metal/MoS{sub 2} and metal/graphene systems suggests that metal/MoS{sub 2} is significantly more resistive. Further examination of lattice dynamics identifies the presence of multiple distinct atomic planes and bonding patterns at the interface as the key origins of the observed large thermal resistance.
Authors:
; ;  [1]
  1. Department of Electrical and Computer Engineering, North Carolina State University, Raleigh, North Carolina 27695-7911 (United States)
Publication Date:
OSTI Identifier:
22308494
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BONDING; CHEMISORPTION; COMPUTERIZED SIMULATION; GOLD; GRAPHENE; INTERFACES; METALS; MICROSTRUCTURE; MOLYBDENUM SULFIDES; PALLADIUM; PHONONS; RUTHENIUM; SCANDIUM; THERMAL CONDUCTIVITY; TRANSPORT THEORY