Ab-initio quantum transport simulation of self-heating in single-layer 2-D materials

Abstract

Through advanced quantum mechanical simulations combining electron and phonon transport from first-principles self-heating effects are investigated in n-type transistors with a single-layer MoS2, WS2, and black phosphorus as channel materials. The selected 2-D crystals all exhibit different phonon-limited mobility values, as well as electron and phonon properties, which has a direct influence on the increase of their lattice temperature and on the power dissipated inside their channel as a function of the applied gate voltage and electrical current magnitude. This computational study reveals (i) that self-heating plays a much more important role in 2-D materials than in Si nanowires, (ii) that it could severely limit the performance of 2-D devices at high current densities, and (iii) that black phosphorus appears less sensitive to this phenomenon than transition metal dichalcogenides.

References in corpus (19)

• Electric Field Effect in Atomically Thin Carbon Films
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• Thermal properties of graphene: Fundamentals and applications
• First-principles study of the phonon-limited mobility in n-type single-layer MoS2
• Energy Dissipation and Transport in Nanoscale Devices
• Two Dimensional Quantum Mechanical Modeling of Nanotransistors
• Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
• Thermal conductivity of monolayer MoS2, MoSe2, and WS2: Interplay of mass effect, interatomic bonding and anharmonicity
• BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Performance of arsenene and antimonene double-gate MOSFETs from first principles
• First-principles method for electron-phonon coupling and electron mobility: Applications to 2D materials
• Anisotropic Thermal Conductivity of Exfoliated Black Phosphorus
• Energy Dissipation in Monolayer MoS${}_2$ Electronics
• Low Resistance Metal Contacts to MoS2 Devices with Nickel-Etched-Graphene Electrodes
• Tunnel Field-Effect Transistors in 2D Transition Metal Dichalcogenide Materials
• Coupled electron and phonon transport in one-dimensional atomic junctions
• Ballistic performance comparison of monolayer transition metal dichalcogenide MX2 (M = Mo, W; X = S, Se, Te) MOSFETs
• Current-induced forces and hot-spots in biased nano-junctions

Cited by in corpus (4)

• Fast Parallel Hypertree Decompositions in Logarithmic Recursion Depth
• Thermal boundary resistance predictions with non-equilibrium Green's function and molecular dynamics simulations
• Optimizing the Data Movement in Quantum Transport Simulations via Data-Centric Parallel Programming
• Winterface: An Interface from Wannier90 to Quantum Transport