In this paper,the influences of interface configuration on Schottky barriers of MoS2-In and MoS2-Au heterostructures were comparatively investigated by the first-principles calculations.The calculated band structures and binding energy reveal that the MoS2-In and MoS2-Au contacts are vdW interfaces,and the interface barriers of these two contacts exhibit different dependences on interface configurations due to the distinctive spatial distributions of d orbital of In and s orbital of Au.On the other hand,it is found that the interface barriers of MoS2-In and MoS2-Au contacts substantially devi-ate from the prediction by Schottky-Mott rule.The analyses of electron density differences demon-strate that the main cause of interface barrier deviation is interface dipole induced by charge transfer at interface.The results indicate that regulating interface dipole by changing interface configurations is a new strategy to modulate interface barriers of MoS2-In and MoS2-Au heterostructures.
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