First-principles study on the heterostructure of twisted graphene/hexagonal boron nitride/graphene sandwich structure

In recent years, the discovery of 'magic angle' graphene has given new inspiration to the formation of heterojunctions. Similarly, the use of hexagonal boron nitride, known as white graphene, as a substrate for graphene devices has more aroused great interest in the graphene/hexagonal boron nitride heterostructure system. Based on the first principles method of density functional theory, the band structure, density of states, Mulliken population, and differential charge density of a tightly packed model of twisted graphene/hexagonal boron nitride/graphene sandwich structure have been studied. Through the establishment of heterostructure models twisted bilayer-graphene inserting hBN with different twisted angles, it was found that the band gap, Mulliken population, and charge density, exhibited specific evolution regulars with the rotation angle of the upper graphene, showing novel electronic properties and realizing metal-insulator phase transition. We find that the particular value of the twist angle at which the metal-insulator phase transition occurs and propose a rotational regulation mechanism with angular periodicity. Our results have guiding significance for the practical application of heterojunction electronic devices.

Automated summary

The discovery of 'magic angle' graphene and the use of hexagonal boron nitride as a substrate have sparked great interest in heterostructure systems. Researchers studied the band structure, density of states, and charge distribution of a twisted graphene/hexagonal boron nitride/graphene sandwich structure, and found specific evolution patterns and metal-insulator phase transition. The results have practical implications for heterojunction electronic devices.