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Modeling the aluminum-doped and single vacancy blue phosphorene interactions with molecules: a density functional theory study


Structural, electronic, binding energies and magnetic properties of aluminum-doped and single vacancy blue phosphorene interacting with pollutant molecules are investigated using the density functional theory (DFT) with periodic boundary conditions. Acetylene, ozone, sulfur trioxide, hydrogen selenide, and sulfur dichloride molecules are considered to show the efficiency and enhancement of the sensing properties in comparison with the pristine blue phosphorene. Acetylene, sulfur trioxide, hydrogen selenide, and sulfur dichloride show chemisorption (> 0.5 eV/molecule) when interacting with the aluminum-doped system, but the ozone molecule dissociates in all configurations and symmetry sites. On the other hand, the acetylene, ozone, and sulfur trioxide with the single vacancy blue phosphorene exhibit chemisorption, the hydrogen selenide molecule exhibit a weak interaction energy, and the sulfur dichloride dissociates in all configurations and symmetry sites. In all the cases, the enhancement in the interaction energy was achieved when compared to other results for the same molecules. Finally, the single vacancy blue phosphorene shows a magnetic moment of ~1 μB/supercell, as induced by the vacancy.

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Data availability

All the data present and use in this investigation are available.

Code availability

The SIESTA computational code is free access.


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The authors thankfully acknowledge the computer resources, technical expertise, and support provided by the Laboratorio Nacional de Supercómputo del Sureste de México, CONACYT member of the network of national laboratories. A.C. Martínez-Olguín thanks CONACYT for the scholarship No. 289167. C.A Corona-García thanks CONACYT for the scholarship No. 291236.

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Correspondence to C. A. Corona-García.

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Corona-García, C.A., Martínez-Olguín, A.C., Sánchez-Ochoa, F. et al. Modeling the aluminum-doped and single vacancy blue phosphorene interactions with molecules: a density functional theory study. J Mol Model 27, 141 (2021).

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  • Defects on monolayer blue phosphorene
  • Aluminum doped
  • Single vacancy
  • Tuning magnetic properties
  • Computer simulation
  • Density functional theory