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 similar to 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 similar to 0.52 eV from HSE calculation, which is close to that obtained by calculating the electrons transmission spectrum (similar to 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 similar to 0.15 eV.(c) 2022 Elsevier B.V. All rights reserved.