The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS2 on Metal Substrates

Yan, Zhequan; Chen, Liang; Yoon, Mina; Kumar, Satish

doi:10.1021/acsami.6b10608

Title: The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS₂ on Metal Substrates

Journal Article · Tue Nov 08 00:00:00 EST 2016 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.6b10608· OSTI ID:1338569

Yan, Zhequan ^[1]; Chen, Liang ^[2]; Yoon, Mina ^[3]; Kumar, Satish ^[1]

Georgia Inst. of Technology, Atlanta, GA (United States). G.W. Woodruff School of Mechanical Engineering
Xi'an Jiaotong Univ., Xi'an (China). School of Energy and Power Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences

In this paper, we investigate the role of interfacial electronic properties on the phonon transport in two-dimensional MoS₂ adsorbed on metal substrates (Au and Sc) using first-principles density functional theory and the atomistic Green’s function method. Our study reveals that the different degree of orbital hybridization and electronic charge distribution between MoS₂ and metal substrates play a significant role in determining the overall phonon–phonon coupling and phonon transmission. The charge transfer caused by the adsorption of MoS₂ on Sc substrate can significantly weaken the Mo–S bond strength and change the phonon properties of MoS₂, which result in a significant change in thermal boundary conductance (TBC) from one lattice-stacking configuration to another for same metallic substrate. In a lattice-stacking configuration of MoS₂/Sc, weakening of the Mo–S bond strength due to charge redistribution results in decrease in the force constant between Mo and S atoms and substantial redistribution of phonon density of states to low-frequency region which affects overall phonon transmission leading to 60% decrease in TBC compared to another configuration of MoS₂/Sc. Strong chemical coupling between MoS₂ and the Sc substrate leads to a significantly (~19 times) higher TBC than that of the weakly bound MoS₂/Au system. Our findings demonstrate the inherent connection among the interfacial electronic structure, the phonon distribution, and TBC, which helps us understand the mechanism of phonon transport at the MoS₂/metal interfaces. Finally, the results provide insights for the future design of MoS₂-based electronics and a way of enhancing heat dissipation at the interfaces of MoS₂-based nanoelectronic devices.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Georgia Institute of Technology, Atlanta, GA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; National Science Foundation (NSF); USDOE Office of Science (SC)

Contributing Organization:: Xi'an Jiaotong Univ., Xi'an (China)

Grant/Contract Number:: AC02-05CH11231; CBET-1236416

OSTI ID:: 1338569

Journal Information:: ACS Applied Materials and Interfaces, Vol. 8, Issue 48; ISSN 1944-8244

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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Title: The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS₂ on Metal Substrates