Large modulation of thermal transport in 2D semimetal triphosphides by doping-induced electron-phonon coupling

Abstract

Recent studies demonstrate that novel 2D triphosphides semiconductors possess high carrier mobility and promising thermoelectric performance, while the carrier transport behaviors in 2D semimetal triphosphides have never been elucidated before. Herein, using the first-principles calculations and Boltzmann transport theory, we reveal that the electron-phonon coupling can be significant and thus greatly inhibits the electron and phonon transport in electron-doped BP3 and CP3. The intrinsic heat transport capacity of flexural acoustic phonon modes in the wrinkle structure is largely suppressed arising from the strong out-of-plane phonon scatterings, leading to the low phonon thermal conductivity of 1.36 and 5.33 W/(mK) for BP3 and CP3 at room temperature, and at high doping level, the enhanced scattering from electron diminishes the phonon thermal conductivity by 71% and 54% for BP3 and CP3, respectively. Instead, electron thermal conductivity shows nonmonotonic variations with the increase of doping concentration, stemming from the competition between electron-phonon scattering rates and electron group velocity. It is worth noting that the heavy-doping effect induced strong scattering from phonon largely suppresses the electron transport and reduces electron thermal conductivity to the magnitude of phonon thermal conductivity. This work sheds light on the electron and phonon transport properties in semimetal triphosphides monolayer and provides an efficient avenue for the modulation of carrier transport by doping-induced electron-phonon coupling effect.

References in corpus (25)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Graphene: Status and Prospects
• Two and one-dimensional honeycomb structures of silicon and germanium
• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• Phonons in single and few-layer MoS2 and WS2
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• The interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
• Controlling electron-phonon interactions in graphene at ultra high carrier densities
• Superconductivity of MgB2: Covalent Bonds Driven Metallic
• EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions
• Phonon anharmonicities in graphite and graphene
• Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
• GeP3: A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement
• Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study
• The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
• A comprehensive first-principles analysis of phonon thermal conductivity and electron-phonon coupling in different metals
• Ab initio study of electron-phonon interaction in phosphorene
• Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
• On the Lorenz number of multi-band materials
• Wiedemann-Franz law and Fermi liquids
• Outstanding Thermal Conductivity of Single Atomic Layer Isotope-Modified Boron Nitride
• A systematic investigation of thermal conductivities of transition metal dichalcogenides
• Prediction of phonon-mediated superconductivity with high critical temperature in the two-dimensional topological semimetal W2N3
• Controlling Thermal Conductivity of Two-dimensional Materials via Externally Induced Phonon-Electron Interaction
• Experimental determination of phonon thermal conductivity and Lorenz ratio of single crystal metals: Al, Cu and Zn