Density-functional tight-binding modeling of electromechanics of phosphorene
Single-layer black phosphorus or phosphorene is a two-dimensional material made from a puckered honeycomb structure. It is a semiconductor with a tunable band gap and both its mechanical and electronic properties are highly asymmetric because of the puckering. Recently there has been numerous comput...
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| Other Authors: | , , , |
| Format: | Master's thesis |
| Language: | eng |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://jyx.jyu.fi/handle/123456789/57087 |
| Summary: | Single-layer black phosphorus or phosphorene is a two-dimensional material made
from a puckered honeycomb structure. It is a semiconductor with a tunable band
gap and both its mechanical and electronic properties are highly asymmetric because
of the puckering. Recently there has been numerous computational studies and some
experimental works trying to bring deeper understanding about this relatively new
2D material. In this study we simulate phosphorene using computationally low-cost
density functional tight-binding (DFTB) method to see how stretching, shearing
and bending affect its electronic properties. The band structure analysis shows that
there is a relation between shearing and bending. This discovery is a confirmation
for the relation between earlier theoretical predictions concerning bending and the
computational results about shearing.
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