- Title
- New phosphorene by phase combination with tunable electronic and mechanical properties
- Creator
- Geng, Wei; Xiao, Jiantao; Brown, Joshua J.; Page, Alister J.; Ke, Zhuofeng
- Relation
- Journal of Physical Chemistry: Part C Vol. 123, Issue 7, p. 10788-10794
- Publisher Link
- http://dx.doi.org/10.1021/acs.jpcc.9b01587
- Publisher
- American Chemical Society
- Resource Type
- journal article
- Date
- 2019
- Description
- A series of new phosphorene allotropes, αβ-P, βγ-P, γδ-P, αγ-P, αδ-P, and βδ-P, produced via phase combination of four basic phosphorenes α-P, β-P, γ-P, and δ-P, are predicted using first-principles calculations. Their thermodynamic stabilities are confirmed by cohesive energy calculations. Their band alignments compared with the O₂/O₂⁻ redox potential suggest an improved chemical stability toward oxidative degradation in ambient conditions. These new mixed-phase phosphorene allotropes show attractive anisotropric electronic and mechanical properties. In particular, γδ-P shows the narrowest band gap (0.80 eV based on HSE06 calculations) and the highest negative Poisson ratio among all mixed and basic phosphorenes reported to date. The γδ-P allotrope additionally exhibits tunable electronic properties and a semiconductor-to-metal transition that can be induced via uniaxial strain.
- Subject
- phosphorenes; allotropes; phase combination; thermodynamics
- Identifier
- http://hdl.handle.net/1959.13/1405569
- Identifier
- uon:35518
- Identifier
- ISSN:1932-7447
- Rights
- This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/page/policy/articlesonrequest/index.html.
- Language
- eng
- Full Text
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