Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7938789 | Superlattices and Microstructures | 2018 | 33 Pages |
Abstract
The effect of strain on the structural and electronic properties of monolayer phosphorene is studied by using first-principle calculations based on the density functional theory. The intra- and inter-bond length and bond angle for monolayer phosphorene is also evaluated. The intra- and inter-bond length and the bond angle for phosphorene show an opposite tendency under different directions of the applied strain. At the equilibrium state, monolayer phosphorene is a semiconductor with a direct band gap at the Î-point of 0.91â¯eV. A direct-indirect band gap transition is found in monolayer phosphorene when both the compression and tensile strain are simultaneously applied along both zigzag and armchair directions. Under the applied compression strain, a semiconductor-metal transition for monolayer phosphorene is observed at â13% and â10% along armchair and zigzag direction, respectively. The direct-indirect and phase transition will largely constrain application of monolayer phosphorene to electronic and optical devices.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Huynh V. Phuc, Nguyen N. Hieu, Victor V. Ilyasov, Le T.T. Phuong, Chuong V. Nguyen,