N‐Doped and P‐Doped Graphene on MgO (111): A First‐Principles Study

Herein, first‐principles density functional theory is used to investigate the atomic structure and electrical properties of the contact between primitive graphene, N‐doped graphene, P‐doped graphene, and MgO (111) surface. It has been found that the energy band of the graphene/Mg‐terminated MgO (111) interface exhibits p‐type characteristics, and the energy band of the graphene/O‐terminated MgO (111) interface exhibits n‐type characteristics. N‐doped or P‐doped can control the energy band structure of the interface. The interaction between the graphene and Mg‐terminated MgO (111) interface is a weak physical interaction, and the interaction between the graphene and O‐terminated MgO (111) surface is a strong chemical interaction. N‐doped or P‐doped can promote the charge transfer between the interfaces, and further enhancing the interfacial coupling strength. This result is helpful to understand the interaction between graphene and MgO interface and provides theoretical guidance for the practical application of graphene/MgO interface‐based devices.