Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 24, Pages 13713-13720Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp01251c
Keywords
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Funding
- Project of Bohai University [0519bs005]
- Project of Guangdong Baiyun University [2017BYKY29]
- Opening Project of Guangdong Province Key Laboratory of Computational Science at the Sun Yat-sen University [2018015]
- High-Level Talent Start-Up Research Project of Foshan University [Gg040934]
- Project of Inner Mongolia University of Science Technology [2017QDL-B14]
- Natural Science Foundation of Inner Mongolia [2019MS01013]
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By using density-functional theory, we have systematically investigated the structural stabilities, electronic structures, and optical properties of monolayer fibrous red phosphorene. We find the monolayer fibrous red phosphorene lattice to be dynamically and thermodynamically stable based on phonon spectra calculation andab initiomolecular dynamics simulation. A small cleavage energy of approximately 0.88 J m(-2)is required for creating it from its bulk, suggesting the possibility of exfoliation in experiments. Furthermore, we find that monolayer fibrous red phosphorene is a semiconductor with an indirect bandgap of approximately 2.46 eV, and the bandgap is less susceptible to the number of stacked atomic layers. Moreover, the monolayer is expected to have highly directional anisotropy effective masses and high carrier mobilities (similar to 10(4)cm(2)V(-1)s(-1)), comparable with those of monolayer black phosphorene. In addition, fibrous red phosphorene nanosheets can absorb visible light as well as their band edge alignments are well positioned for the feasibility of both photo-oxidation and photo-reduction of water within the range of -5 to 5% biaxial strains. These combined properties make the fibrous red phosphorene nanosheets an alternative to diverse nanodevices, and pave the way for a potential photocatalyst.
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