Tensile strains give rise to strong size effects for thermal conductivities of silicene, germanene and stanene.

Based on first principles calculations and self-consistent solution of the linearized Boltzmann-Peierls equation for phonon transport approach within a three-phonon scattering framework, we characterize lattice thermal conductivities k of freestanding silicene, germanene and stanene under different isotropic tensile strains and temperatures. We find a strong size dependence of k for silicene with tensile strain, i.e., divergent k with increasing system size; however, the intrinsic room temperature k for unstrained silicene converges with system size to 19.34 W m(-1) K(-1) at 178 nm. The room temperature k of strained silicene becomes as large as that of bulk silicon at 84 μm, indicating the possibility of using strain in silicene to manipulate k for thermal management. The relative contribution to the intrinsic k from out-of-plane acoustic modes is largest for unstrained silicene, ∼39% at room temperature. The single mode relaxation time approximation, which works reasonably well for bulk silicon, fails to appropriately describe phonon thermal transport in silicene, germanene and stanene within the temperature range considered. For large samples of silicene, k increases with tensile strain, peaks at ∼7% strain and then decreases with further strain. In germanene and stanene, increasing strain hardens and stabilizes long wavelength out-of-plane acoustic phonons, and leads to similar k behaviors to those of silicene. These findings further our understanding of phonon dynamics in group-IV buckled monolayers and may guide transfer and fabrication techniques for these freestanding samples and engineering of k by size and strain for applications of thermal management and thermoelectricity.

[1]  J. D. Carey,et al.  Beyond graphene: stable elemental monolayers of silicene and germanene. , 2014, ACS applied materials & interfaces.

[2]  Ming Hu,et al.  Anomalous thermal response of silicene to uniaxial stretching , 2013 .

[3]  E. Akturk,et al.  Two- and one-dimensional honeycomb structures of silicon and germanium. , 2008, Physical review letters.

[4]  Gang Su,et al.  Thermal conductivity of silicene calculated using an optimized Stillinger-Weber potential , 2014 .

[5]  L. Paulatto,et al.  Phonon hydrodynamics in two-dimensional materials , 2015, Nature Communications.

[6]  Nicola Marzari,et al.  Acoustic phonon lifetimes and thermal transport in free-standing and strained graphene. , 2012, Nano letters.

[7]  J. Ferrer,et al.  Stability and properties of high-buckled two-dimensional tin and lead , 2014, 1411.5702.

[8]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[9]  C. N. Lau,et al.  Superior thermal conductivity of single-layer graphene. , 2008, Nano letters.

[10]  Marco Amabili,et al.  Nonlinear Vibrations and Stability of Shells and Plates , 2008 .

[11]  Dong Qian,et al.  Epitaxial growth of two-dimensional stanene. , 2015, Nature materials.

[12]  Yanli Wang,et al.  Strain-induced self-doping in silicene and germanene from first-principles , 2013 .

[13]  Patrick Vogt,et al.  Silicene: compelling experimental evidence for graphenelike two-dimensional silicon. , 2012, Physical review letters.

[14]  J. Jia,et al.  Various atomic structures of monolayer silicene fabricated on Ag(111) , 2014 .

[15]  H. Bao,et al.  Thermal conductivity of silicene from first-principles , 2014 .

[16]  Baoling Huang,et al.  Unusual Enhancement in Intrinsic Thermal Conductivity of Multilayer Graphene by Tensile Strains. , 2015, Nano letters.

[17]  Junyong Kang,et al.  Thermal conductivity of isotopically modified graphene. , 2011, Nature Materials.

[18]  Alexander A. Balandin,et al.  Thermal Properties of Isotopically Engineered Graphene , 2011, 1112.5752.

[19]  Wolfgang Windl,et al.  Stability and exfoliation of germanane: a germanium graphane analogue. , 2013, ACS nano.

[20]  Baoling Huang,et al.  Thermal conductivity of graphene mediated by strain and size , 2015 .

[21]  F. Guinea,et al.  Strain engineering in semiconducting two-dimensional crystals , 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

[22]  Wu Li,et al.  ShengBTE: A solver of the Boltzmann transport equation for phonons , 2014, Comput. Phys. Commun..

[23]  Dapeng Yu,et al.  Tunable bandgap in silicene and germanene. , 2012, Nano letters.

[24]  M. E. Dávila,et al.  Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene , 2014, 1406.2488.

[25]  B. Hong,et al.  Length-dependent thermal conductivity in suspended single-layer graphene. , 2014, Nature communications.

[26]  R. Ruoff,et al.  Thermal transport in suspended and supported monolayer graphene grown by chemical vapor deposition. , 2010, Nano letters.

[27]  S. De,et al.  Mechanical stabilities of silicene , 2013 .

[28]  Natalio Mingo,et al.  Phonon thermal transport in strained and unstrained graphene from first principles , 2014 .

[29]  R. Nair,et al.  Thermal conductivity of graphene in corbino membrane geometry. , 2010, ACS nano.

[30]  First-principles prediction of phononic thermal conductivity of silicene: A comparison with graphene , 2014, 1404.2874.

[31]  Effect of substrate modes on thermal transport in supported graphene , 2011, 1101.2463.

[32]  Hasan Sahin,et al.  Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations , 2009, 0907.4350.

[33]  Lawrence N. Virgin,et al.  Vibration of Axially-Loaded Structures , 2007 .

[34]  Samia Subrina,et al.  Dimensional crossover of thermal transport in few-layer graphene. , 2010, Nature materials.

[35]  Vivek B. Shenoy,et al.  Tuning the thermal conductivity of silicene with tensile strain and isotopic doping: A molecular dynamics study , 2013 .