First principles calculations of the electronic properties of O-and O2-NbSe2 complexes

Abstract

Purpose – We investigated the interaction of O and O2 on monolayer Niobium Diselenide (NbSe2) to provide theoretical predictions about the electronic properties of the complexes using First principles calculations in Quantum Espresso 6.7. As known, considering impurities in pristine nanomaterials like NbSe2 is very important as it can alter some of its properties. Method – In this paper, we performed some topological analyses on the electronic densities and electronic structures calculations to O- and O2-NbSe2 complexes. Charge Density Difference (CDD) and Bader charge analysis reveal that O and O2 acted as oxidizing agents and accumulated electronic charges from the NbSe2. Results – The electronic properties calculations of the complexes showed that the metallic behavior of NbSe2 is preserved after O and O2 adsorption. Calculations of the net charge transfer revealed that the atomic and molecular oxygen has accumulated electronic charges while the NbSe2 has depleted electronic charges. These results showed the possibility of tailoring the electronic properties of NbSe2. Conclusion – The interaction of O and O2 with the monolayer NbSe2 caused charge redistributions while maintaining the metallicity of the NbSe2. In all circumstances, the results are consistent with the established works which show the possibility of modifying the electronic properties of NbSe2 that could open some potential applications in nanotechnology and other nanoelectronics-related devices. Recommendation – Further calculations could be done like electron localization function, optical properties, and vibrational properties, to understand more the nature of their interaction. Practical Implication – This study provided insights and theoretical predictions on the electronic properties of oxygen adsorption to NbSe2 which could help to better understand how metallic nanomaterials like NbSe2 react with oxygen, leading to some potential applications.