Theoretical study on the electronic and transport properties of top and edge contact MoSi2N4/Au heterostructure

First principles calculations are applied to explore the electronic and transport properties of top and edge contact MoSi2N4/Au heterostructure. The calculated results indicate the fluctuations ∼0.15 eV and 0.56 eV of binding energy and Schottky barrier height are caused by the different stacking orders of MoSi2N4/Au, respectively. N-type Schottky contact is formed as MoSi2N4 top contact with Au and the most stable configuration possesses the barrier height ∼0.52 eV from HSE calculation, which is close to that obtained by calculating the electrons transmission spectrum (∼0.42 eV). The electronic and transport properties of edge contact MoSi2N4/Au heterostructure rely on the edge configuration of MoSi2N4. In contrary to top contact, p-type Schottky contact is found in edge contact MoSi2N4/Au heterostructure and the barrier heights are able to decrease to ∼0.15 eV.