Vertical and Bidirectional Heterostructures from Graphyne and MSe2 (M = Mo, W).
Vertical and lateral heterostructures with atomically clean and sharp interfaces have opened up new realms in materials science, device physics and engineering. Herein, inspired by recent experiments, the unprecedented bidirectional heterostructures (BDHs) of γ-graphyne@MoSe2/WSe2 as well as γ-graphyne@MoSe2 and γ-graphyne@WSe2 are proposed and examined on the basis of first-principles calculations. Our results reveal that a novel wrinkled γ-graphyne with narrowed energy gap and strong binding strength is achieved on the planar and smooth substrate in γ-graphyne@MoSe2/WSe2. The direct-indirect band gap crossover is also found in terms of interlayer coupling. Furthermore, we demonstrate that electron-hole pairs can be spatially separated, and the carrier mobility would be benefited from the absorbed γ-graphyne in the BDHs. These results provide not only new insights into the physical and chemical properties of the vertical and bidirectional heterostructures, but also a new strategy for fabricating unprecedented 2D nanomaterials with exciting properties.
†School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China.
Qilong
Q
Sun
†School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China.
Ying
Y
Dai
‡Engineering and Science, Jacobs University Bremen, Campus Ring 1, 28759 Bremen, Germany.
Yandong
Y
Ma
†School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China.
Wei
W
Wei
†School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China.
Baibiao
B
Huang
MoSe2; WSe2; first-principles; graphene; graphyne; lateral heterostructure