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

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