期刊论文

Li, Mo;Wang, Hao

英文

RSC Advances

2046-2069

2018

8

14

7486-7493

10.1039/c7ra12351e

National Natural Science Foundation of China [61371065, 51771123]; Hunan Provincial Natural Science Foundation of China [2015JJ3002]; Scientific Research Fund of Hunan Provincial Education Department [17C0030]; Guangdong Provincial Natural Science Foundation of China [2015A030313543]; Open Research Fund of the Hunan Province Higher Education Key Laboratory of Modeling and Monitoring on the Near-Earth Electromagnetic Environments [20160106]; Changsha University of Science Technology; National Thousands Talent Program of China; State Key Laboratory for Powder Metallurgy of the Central South University

本校为其他机构

Using first-principles calculation based on density-functional theory, the electronic properties of monolayer black phosphorus nanoribbons (PNRs) with and without punched nanoholes (PNRPNHs) and their mechanical stability are studied systematically. We show that while the perfect PNRs and the PNRPNHs have similar properties as semiconductors in both armchair-edge PNR and zigzag-edge PNR structures, the nanoholes can lead to changes in the electronic structure: the zigzag-edge PNRPNH undergoes a direct-to-indirect bandgap transition while the armchair-edge PNRPNH still retains a direct bandgap ...