The changeable regulation between lattice thermal conductivity of monolayer MoS2 and temperature was studied, and the thermal transport mechanism of phonons in monolayer MoS2 was investigated in depth based on the density functional theory and the phonon Boltzmann transport theory.The results showed that the lattice thermal conductivity of monolayer MoS2 was 101.5W/(m·K) at 300K, and it decreased with the increase of temperature.It was the largest for the group velocity of the longitudinal acoustic branch (LA) of monolayer MoS2 among all phonon branches, and the LA branch occupied the maximal contribution (46.47%) to the thermal conductivity of monolayer MoS2.The typical phone mean free path(MFP)of monolayer MoS2, which demonstrated that the thermal conductivity of MoS2 could be effectively regulated by changing the nanostructure while the characteristic size of monolayer MoS2 was less than 40.9 nm.
[1] Jaziri N,Boughamoura A,Müller J,et al.A comprehensive review of thermoelectric generators:technologies and common applications[J].Energy Reports,2020,6:264-287.
[2] Snyder G J,Toberer E S.Complex thermoelectric materials[J].Nature Materials,2008,7(2):105-114.
[3] Liu Z,Mao J,Sui J,et al.High thermoelectric performance of α-MgAgSb for power generation[J].Energy & Environmental Science,2018,11(1):23-44.
[4] Ortega S,Ibez M,Liu Y,et al.Bottom-up engineering of thermoelectric nanomaterials and devices from solution-processed nanoparticle building blocks[J].Chemical Society Reviews,2017,46(12):3510-3528.
[5] Serrano W,Pinto N J,Naylor C H,et al.Facile fabrication of a ultraviolet tunable MoS2/p-Si junction diode[J].Applied Physics Letters,2015,106(19):193504-193508.
[6] Zou X,Liu L,Xu J,et al.Few-layered MoS2 field-effect transistors with a vertical channel of sub-10nm[J].ACS Applied Materials & Interfaces,2020,12(29):32943-32950.
[7] Bilc D I,Benea D,Pop V,et al.Electronic and thermoelectric properties of transition-metal dichalcogenides[J].The Journal of Physical Chemistry C,2021,125(49):27084-27097.
[8] Lee W Y,Kang M S,Park N W,et al.Phase and composition tunable out-of-plane seebeck coefficients for MoS2-based films[J].ACS Applied Electronic Materials,2022,4(4):1576-1582.
[9] Li A,Hu C,He B,et al.Demonstration of valley anisotropy utilized to enhance the thermoelectric power factor[J].Nature Communications,2021,12(1):1-9.
[10] Yang L,Yang N,Li B.Extreme low thermal conductivity in nanoscale 3D Si phononic crystal with spherical pores[J].Nano Letters,2014,14(4):1734-1738.
[11] Toberer E S,Zevalkink A,Snyder G J.Phonon engineering through crystal chemistry[J].Journal of Materials Chemistry,2011,21(40):15843-15852.
[12] Kresse G,Hafner J.Ab initio molecular dynamics for liquid metals[J].Physical Review B,1993,47(1):558-561.
[13] Blchl P E,Jepsen O,Andersen O K.Improved tetrahedron method for Brillouin-zone integrations[J].Physical Review B,1994,49(23):16223-16233.
[14] Grimme S.Semiempirical GGA-type density functional constructed with a long-range dispersion correction[J].Journal of Computational Chemistry,2006,27(15):1787-1799.
[15] Perdew J P,Burke K,Ernzerhof M.Generalized gradient approximation made simple[J].Physical Review Letters,1996,77(18):3865-3868.
[16] Baroni S,De Gironcoli S,Dal Corso A,et al.Phonons and related crystal properties from density-functional perturbation theory[J].Reviews of Modern Physics,2001,73(2):515-562.
[17] Li W,Carrete J,Katcho N A,et al.ShengBTE:a solver of the Boltzmann transport equation for phonons[J].Computer Physics Communications,2014,185(6):1747-1758.
[18] Yan R,Simpson J R,Bertolazzi S,et al.Thermal conductivity of monolayer molybdenum disulfide obtained from temperature-dependent Raman spectroscopy[J].ACS Nano,2014,8:986-993.
[19] Zhang X,Sun D,Li Y,et al.Measurement of lateral and interfacial thermal conductivity of single- and bilayer MoS2 and MoSe2 using refined optothermal Raman technique[J].ACS Applied Materials & Interfaces,2015,7(46):25923-25929.
[20] Bae J,Jeong H Y,Han K H,et al.Thickness-dependent in-plane thermal conductivity of suspended MoS2 grown by chemical vapor deposition[J].Nanoscale,2017,9:2541-2547.
[21] Zhao Y,Zheng M,Wu J,et al.Studying thermal transport in suspended monolayer molybdenum disulfide prepared by a nano-manipulator-assisted transfer method[J].Nano Technology,2020,31(22):225702-225702.
[22] Yu Y,Minhaj T,Huang L,et al.In-plane and interfacial thermal conduction of two-dimensional transition-metal dichalcogenides[J].Physical Review Applied,2020,13(3):034059-034069.
[23] Wu X,Varshney V,Lee J,et al.Hydrogenation of penta-graphene leads to unexpected large improvement in thermal conductivity[J].Nano Letters,2016,16(6):3925-3935.
[24] Schelling P K,Phillpot S R,Keblinski P.Comparison of atomic-level simulation methods for computing thermal conductivity[J].Physical Review B,2002,65(14):144306-144317.
基金资助
国家自然科学基金(51106012)
PDF
