Strongly tunable anisotropic thermal transport in MoS2 by strain and lithium intercalation: first-principles calculations

被引:32
作者
Chen, Shunda [1 ]
Sood, Aditya [2 ,3 ,6 ]
Pop, Eric [2 ,4 ,5 ]
Goodson, Kenneth E. [3 ]
Donadio, Davide [1 ]
机构
[1] Univ Calif Davis, Dept Chem, One Shields Ave, Davis, CA 95616 USA
[2] Stanford Univ, Dept Elect Engn, Stanford, CA 94305 USA
[3] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA
[4] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA
[5] Stanford Univ, Precourt Inst Energy, Stanford, CA 94305 USA
[6] SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA
基金
美国国家科学基金会;
关键词
thermal conductivity; intercalation; molybdenum disulphide; strain; TEMPERATURE-DEPENDENT RAMAN; MOLYBDENUM-DISULFIDE; MONOLAYER MOS2; CONDUCTIVITY; TRANSITION; PSEUDOPOTENTIALS; OPPORTUNITIES; TRANSISTORS; DYNAMICS; GRAPHENE;
D O I
10.1088/2053-1583/ab0715
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The possibility of tuning the vibrational properties and the thermal conductivity of layered van der Waals materials either chemically or mechanically paves the way to significant advances in nanoscale heat management. Using first-principles calculations we investigate the modulation of heat transport in MoS2 by lithium intercalation and cross-plane strain. We find that both the in-plane and cross-plane thermal conductivity (kappa(r), kappa(z)) of MoS2 are extremely sensitive to both strain and electrochemical intercalation. Combining lithium intercalation and strain, the in-plane and cross-plane thermal conductivity can be tuned over one and two orders of magnitude, respectively. Furthermore, since kappa(r) and kappa(z) respond in different ways to intercalation and strain, the thermal conductivity anisotropy can be modulated by two orders of magnitude. The underlying mechanisms for such large tunability of the anisotropic thermal conductivity of MoS2 are explored by computing and analyzing the dispersion relations, group velocities, relaxation times and mean free paths of phonons. Since both intercalation and strain can be applied reversibly, their stark effect on thermal conductivity can be exploited to design novel phononic devices, as well as for thermal management in MoS2-based electronic and optoelectronic systems.
引用
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页数:9
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