Influence of strain and metal thickness on metal-MoS{sub 2} contacts
- Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, Pennsylvania 15261 (United States)
MoS{sub 2} and other transition metal dichalcogenides are considered as potential materials in many applications including future electronics. A prerequisite for these applications is to understand the nature of the MoS{sub 2} contact with different metals. We use semi-local density functional theory in conjunction with dispersion corrections to study the heterostructures composed of Pd and Pt monolayers with (111) orientation grown pseudomorphically on MoS{sub 2}(001). The interface properties are mapped as a function of the number of deposited overlayers, as well as a function of tensile and compressive strains. Although we show that the dependence of the contacts on strain can be fully explained using the d-band model, we find that their evolution with the number of deposited metal layers is markedly different between Pd and Pt, and at variance with the d-band model. Specifically, the Pt/MoS{sub 2} heterostructures show an anomalous large stability with the deposition of two metal monolayers for all investigated strains, while Pd/MoS{sub 2} exhibits a similar behavior only for compressive strains. It is shown that the results can be rationalized by accounting for second-nearest-neighbor effect that couples MoS{sub 2} with the subsurface metal layers. The underpinnings of this behavior are attributed to the larger polarizability and cohesive energy of Pt compared to Pd, that leads to a larger charge-response in the subsurface layers.
- OSTI ID:
- 22419868
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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