N‐Doped and P‐Doped Graphene on MgO (111): A First‐Principles Study. Issue 2 (19th November 2021)

• Record Type: Journal Article
• Authors: Li, Dongbo; Shen, Yinjie; Yang, Ping
• Is Part Of: Advanced engineering materials. Volume 24:Issue 2(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-11-19
• Subjects: first-principles -- graphene -- MgO (111) surface -- N-doped -- P-doped; Materials -- Periodicals; 620.11
• DOI: 10.1002/adem.202100762
• Languages: English
• ISSNs: 1438-1656

Abstract

Abstract : 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. Abstract : Herein, a numerical evaluation on the atomic structure and electrical properties of the contact between primitive graphene, N‐doped graphene, P‐doped graphene, and MgO (111) surface is performed. It has been detected 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. It implies a detailed understanding to predict the interaction between graphene and MgO interface and provides theoretical guidance for the practical application of graphene/MgO interface‐based devices.