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Tao Liang, W. Gregory Sawyer, Scott S. Perry, Susan B. Sinnott, and Simon R. Phillpot1
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Using first-principles electronic-structure calculations of static potential energy surfaces, we investigate the
atomic-scale energetic barriers encountered during sliding at MoS2 001 and MoO3 001 surfaces and at the
MoS2 /MoO3 interface. The results indicate the minimum energy path to sliding and provide an upper bound to
the force that must be applied in order to initiate sliding. The results further suggest that the lowest energy
pathway is to slide MoO3 over MoS2 along the channel direction formed by S atoms at the sliding interface,
and the highest energy pathway involves MoO3 001 interlayer sliding, which is consistent with the results of
experimental microscopic investigations of similar crystalline interfaces.
PHYSICAL REVIEW B
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