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Published on: July 28, 2020
Half-oxidized phosphorene: band gap and elastic properties modulation.
1LPHE, Modeling & Simulations, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco. CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco. ICTP, International Centre for Theoretical Physics, Trieste, Italy.
Half-oxidized phosphorene conformers exhibit tunable electronic and elastic properties. Oxygen chemisorption is stable, creating new phosphorene derivatives with modulated band gaps and unique mechanical behaviors like incompressibility and auxeticity.
Area of Science:
- Condensed matter physics
- Materials science
- Computational chemistry
Background:
- Phosphorene, a 2D material, is known for its unique electronic and mechanical properties.
- Oxidation of 2D materials can significantly alter their characteristics.
- Understanding the effects of controlled oxidation is crucial for novel material design.
Purpose of the Study:
- To investigate the structural, electronic, and elastic properties of all possible half-oxidized phosphorene conformers.
- To analyze the stability of these oxidized structures.
- To explore the potential for tuning phosphorene's properties through controlled oxidation.
Main Methods:
- First-principles calculations were employed to study various properties.
- Stability analysis was performed to assess the feasibility of oxygen chemisorption.
- Electronic structure calculations (GGA and GW approximations) determined band gap modulations.
- Mechanical response was analyzed to understand elastic properties.
Main Results:
- Oxygen chemisorption on phosphorene is an exothermic and stable process across six configurations.
- Half-oxidation induces significant band gap modulation, ranging from 0.54–1.57 eV (GGA) to 1.19–2.88 eV (GW).
- The resulting phosphorene derivatives display direction-dependent mechanical responses, including incompressibility and auxetic behavior in one conformer.
Conclusions:
- Half-oxidation offers a viable route to engineer the electronic and elastic properties of phosphorene.
- The study provides fundamental insights into the behavior of oxidized phosphorene, paving the way for tailored applications.
- New phosphorene derivatives with tunable band gaps and mechanical characteristics have been identified.
