Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8161134 | Physica B: Condensed Matter | 2018 | 17 Pages |
Abstract
By using first-principles calculations, we systemically investigate the electronic properties of phosphorene/h-BN heterostructure with different interlayer distances. Our results show that the electronic states in the vicinity of the Fermi level are completely dominated by phosphorene, and the system exhibits type-I band alignment consequently. Moreover, we also reveal the variation of the band structure of phosphorene/h-BN heterostructure with different interlayer distances. The band gap undergoes a direct to indirect transition as decreasing the interlayer distance. The mechanism of the band gap transition can be attributed to the different energy levels shifts, according to different electronic orbital characters on the band edge. In specific, the energy level of the P_pz bonding state shifts up while that of the P_px,py bonding state falls down, along with the enhancement of the interactions between phosphorene and h-BN.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Yanwei Luo, Shuai Zhang, Weiguang Chen, Yu Jia,