Fig. 6: Quantum transport in h-BN with a trivacancy defect.

a Schematic view of the NEGF simulation domain for the quantum transport calculations. Carriers are injected into the bottom graphene electrode along the zigzag direction and extracted from the top graphene layer on the opposite side of the heterostructure. The injection and extraction directions are shown with the black arrows. b Transmission function vs. electron energy for the structure in a with different defect configurations. All structures are in the neutral charge state and the Fermi energy (black dotted line) is set to zero. c Same as b, but in the −1q (−3q) charge state for the 0P and 1B (2N) configurations. The vertical black dotted line indicates the Fermi energy. d Conductance values (red dashed line with triangles) for the structure in a and the charge states in c. The ratio of the conductance between the pristine and the defect configurations (black dotted line with squares) is also reported. e Conductance of the pristine h-BN slab (blue dashed line with squares) and the 1B configuration (red dashed line with triangles) as a function of the thickness of the h-BN slab. The conductance ratio between the pristine and 1B configuration (black dotted line with circles) is also shown. All lines in d and e serve as guides to the eyes.