Tuning electronic properties in the C3N/C3B lateral heterostructures

Abstract

Listen

Translate article

The successful fabrication of the lateral heterostructures (LHSs) open a promising avenue for the band structure engineering. Here, we design novel (C 3 N) 2 (C 3 B) 2 LHSs integrating monolayer C 3 N and C 3 B along different directions and predict their electronic properties based on the density functional theory. It is found that (C 3 N) 2 (C 3 B) 2 LHSs stitched semi-infinite monolayers along both armchair and zigzag directions exhibit excellent stability. Remarkably, the band structures of both armchair-(C 3 N) 2 (C 3 B) 2 and zigzag-(C 3 N) 2 (C 3 B) 2 LHSs undergo an indirect to direct transition, by contrast, both pristine C 3 N and C 3 B monolayers are indirect band gap semiconductors. The type-II band alignment in the zigzag-(C 3 N) 2 (C 3 B) 2 has been revealed. In addition, the tensile strain can effectively modulate the band structures. Especially, the band of zigzag-(C 3 N) 2 (C 3 B) 2 is reversed under the tensile strain along the zigzag direction. • The band structures of (C 3 N) 2 (C 3 B) 2 LHSs undergo an indirect to direct transition. • The zigzag-(C 3 N) 2 (C 3 B) 2 LHS exhibits the type-II band alignment. • The band of zigzag-(C 3 N) 2 (C 3 B) 2 is reversed under the tensile strain.