Unexpected phonon-transport properties of stanene among 2D group-IV materials from \textit{ab initio}

Abstract

It has been argued that stanene has lowest lattice thermal conductivity among 2D group-IV materials because of largest atomic mass, weakest interatomic bonding, and enhanced ZA phonon scattering due to the breaking of an out-of-plane symmetry selection rule. However, we show that although the lattice thermal conductivity $\kappa$ for graphene, silicene and germanene decreases monotonically with decreasing Debye temperature, unexpected higher $\kappa$ is observed in stanene. By enforcing all the invariance conditions in 2D materials and including Ge $3d$ and Sn $4d$ electrons as valence electrons for germanene and stanene respectively, the lattice dynamics in these materials are accurately described. A large acoustic-optical gap and the bunching of the acoustic phonon branches significantly reduce phonon scattering in stanene, leading to higher thermal conductivity than germanene. The vibrational origin of the acoustic-optical gap can be attributed to the buckled structure. Interestingly, a buckled system has two competing influences on phonon transport: the breaking of the symmetry selection rule leads to reduced thermal conductivity, and the enlarging of the acoustic-optical gap results in enhanced thermal conductivity. The size dependence of thermal conductivity is investigated as well. In nanoribbons, the $\kappa$ of silicene, germanene and stanene is much less sensitive to size effect due to their short intrinsic phonon mean free paths. This work sheds light on the nature of phonon transport in buckled 2D materials.

arXiv comment21 pages, 9 figures

References in corpus (29)

• Graphene: Status and Prospects
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Phonons and related properties of extended systems from density-functional perturbation theory
• Quantum Spin Hall Effect in Silicene
• Monolayer honeycomb structures of group IV elements and III-V binary compounds
• Epitaxial Growth of Two-Dimensional Stanene
• Germanene: a novel two-dimensional Germanium allotrope akin to Graphene and Silicene
• Phonons in single and few-layer MoS2 and WS2
• Low-energy effective Hamiltonian involving spin-orbit coupling in Silicene and Two-Dimensional Germanium and Tin
• Large-gap quantum spin Hall insulators in tin films
• Thermal Properties of Isotopically Engineered Graphene
• Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory
• Monolayer Topological Insulators: Silicene, Germanene and Stanene
• Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
• Phonon Transport in Single-Layer Transition Metal Dichalcogenides: a First-Principles Study
• Enhanced Thermoelectric Performance and Anomalous Seebeck Effects in Topological Insulators
• Thermal conductivity of monolayer MoS2, MoSe2, and WS2: Interplay of mass effect, interatomic bonding and anharmonicity
• Physically founded phonon dispersions of few-layer materials, and the case of borophene
• First-Principles Prediction of Phononic Thermal Conductivity of Silicene: a Comparison with Graphene
• Hinge-like structure induced unusual properties of black phosphorus and new strategies to improve the thermoelectric performance
• Unexpectedly Large Tunability of Lattice Thermal Conductivity of Monolayer Silicene via Mechanical Strain
• Low lattice thermal conductivity of stanene
• Hydrogenation of Penta-Graphene Leads to Unexpected Large Improvement in Thermal Conductivity
• Tensile Strains Give Rise to Strong Size Effects for Thermal Conductivities of Silicene, Germanene and Stanene
• Spintronics in MoS_2 monolayer quantum wires
• Phonon Properties, Thermal Expansion, and Thermomechanics of Silicene and Germanene
• Surface roughness and thermal conductivity of semiconductor nanowires: going below the Casimir limit
• Absence of Casimir regime in two-dimensional nanoribbon phonon conduction
• Diffusive nature of thermal transport in stanene

Cited by in corpus (29)

• Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport
• Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution
• Machine-Learning Interatomic Potentials Enable First-Principles Multiscale Modeling of Lattice Thermal Conductivity in Graphene/Borophene Heterostructures
• High Thermoelectric Performance in Two-Dimensional Tellurium: An Ab Initio Study
• High intrinsic lattice thermal conductivity in monolayer MoSi${}_2$N${}_4$
• Parameterization of Stillinger-Weber Potential for Two-Dimensional Atomic Crystals
• Type-II Ising superconductivity in two-dimensional materials with strong spin-orbit coupling
• Ultralow lattice thermal conductivity of monolayer penta-silicene and penta-germanene
• Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC6N: A first-principles and classical investigation
• High thermal conductivity in semiconducting Janus and non-Janus diamanes
• Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings
• High thermoelectric efficiency in monolayer PbI${}_2$ from 300 K to 900 K
• Potential 2D thermoelectric materials ATeI (A=Sb and Bi) monolayers from a first-principles study
• On Behind the Physics of the Thermoelectricity of Topological Insulators
• Evidence of a coupled electron-phonon liquid in NbGe${}_2$
• Nonmonotonic strain dependence of lattice thermal conductivity in monolayer SiC: a first-principles study
• Edge magnetism impact on electrical conductance and thermoelectric properties of graphenelike nanoribbons
• Ultralow and Anisotropic Thermal Conductivity in Semiconductor As2Se3
• Phononic thermal conductivity in silicene: the role of vacancy defects and boundary scattering
• Monolayer C${}_{60}$ networks: A first-principles perspective
• Ultrahigh thermoelectric performance of Janus α-STe2 and α-SeTe2 monolayers
• Phononic transport in 1T prime-MoTe2: anisotropic structure with an isotropic lattice thermal conductivity
• Born effective charge removed anomalous temperature dependence of lattice thermal conductivity in monolayer GeC
• The stable behavior of low thermal conductivity in 1T-sandwich structure with different components
• Insights into thermal transport property of monolayer C${}_4$N${}_3$H: a first-principles study
• A general formulation for the magnetic oscillations in two dimensional systems
• Anomalous Temperature Induced Transition and Convergence of Thermal Conductivity in Germanene Monolayer
• Gate-tunable chiral phonons in low-buckled group-IVA monolayers
• Large Contribution of Quasi-Acoustic Shear Phonon Modes to Thermal Conductivity in Novel Monolayer Ga2O3