Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst
By B. Sa, Yan-Ling Li, J. Qi, Rajeev Ahuja, Zhimei Sun. 2014
387 citations recorded by the source corpus.
Phosphorene has attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst in the application of water splitting hydrogen production based on density functional theory calculations. Lattice dynamic calculations demonstrated the stability for such kind of artificial materials under different strains. The phosphorene lattice is unstable under compression strains and could be crashed, whereas phosphorene lattice shows very good stability under tensile strains. Further guarantee of the stability of phosphorene in liquid water is studied by ab initio molecular dynamics simulations. Tunable band gap from 1.54 eV at ambient condition to 1.82 eV under tensile strains for phosphorene is evaluated using parameter-free hybrid functional calculations. Appropriate band gaps and band edge alignments at certain pH demonstrate the potential application of phosphor...
Subfields: Materials Chemistry, Renewable Energy, Sustainability and the Environment
View Paper: https://www.semanticscholar.org/paper/eec24a03814fc9482ead0a60eec200a15ad399bc
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In Materials Chemistry
Citations in the corpus
- Degradation of phosphorene in air: understanding at atomic level (2015, neutral): “[27], and Yongqing et al.”
- Black phosphorus as a new lubricant (2018, background): “Owing to the aforementioned attractive properties of BP, the exploration of relevant applications has made rapid progress in the fields of electronics, field-effect transistors [58, 59], sensors [60], energy storage [60−62], batteries [63], photocatalysis [64, 65], and optoelectronics [66], and othe”
- Recent Advances in the Study of Phosphorene and its Nanostructures (2017, methodology): “the water oxidation and reduction process might take place separately on different sides of monolayer phosphorene.(393) In addition, the stability of phosphorene in aqueous environment was validated by means of ab-initio molecular dynamics simulations,(393) which demonstrated the stability of phosph”