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

• Published in: Journal of molecular modeling Vol. 27; no. 5; p. 141
• Main Authors: Corona-García, C. A., Martínez-Olguín, A. C., Sánchez-Ochoa, Francisco, Cocoletzi, Gregorio H.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.05.2021; Springer Nature B.V
• Subjects: Acetylene; Aluminum; Boundary conditions; Characterization and Evaluation of Materials; Chemisorption; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Configurations; Density functional theory; Dichlorides; Hydrogen; Magnetic moments; Magnetic properties; Molecular Medicine; Original Paper; Ozone; Phosphorene; Pollutants; Sulfur; Sulfur chlorides; Sulfur trioxide; Symmetry; Theoretical and Computational Chemistry; Vacancies; Density functional theory; Tuning magnetic properties; Aluminum doped; Computer simulation; Single vacancy; Defects on monolayer blue phosphorene
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-021-04772-7

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 μ B /supercell, as induced by the vacancy.