Theoretical study of the interface engineering for H-diamond field effect transistors with h-BN gate dielectric and graphite gate
Qingzhong Gui, Zhen Wang, Chunmin Cheng, Xiaoming Zha, John Robertson, Sheng Liu, Zhaofu Zhang, Yuzheng Guo
Abstract
Diamond has compelling advantages in power devices as an ultrawide-bandgap semiconductor. Using first-principles calculations, we systematically investigate the structural and electronic properties of hydrogen-terminated diamond (H-diamond) (111) van der Waals (vdW) heterostructures with graphite and hexagonal boron nitride (h-BN) layers. The graphite/H-diamond heterostructure forms a p-type ohmic contact and the p-type Schottky barrier decreases as the number of graphite layers increases. In contrast, the h-BN/H-diamond heterostructure exhibits semiconducting properties and a tunable type-II band alignment. Moreover, the charge transfer is concentrated at the interface with a large amount of charge accumulating on the C–H bonds on the H-diamond (111) surface, indicating the formation of a highly conductive two-dimensional hole gas (2DHG) layer. In a similar vein, the promising structural and electronic properties of graphite, h-BN, and H-diamond (111) in the graphite/h-BN/H-diamond (111) vdW heterostructure are well preserved upon their contact, while such heterostructure exhibits flexible band offset and Schottky contacts. These studies of interface engineering for H-diamond heterostructures are expected to advance the application of 2D materials in H-diamond field effect transistors, which is an important development in the design of surface transfer doping for 2DHG H-diamond devices.