abstract
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We performed ab initio DFT calculations to explore the optical properties of a hexagonal boron nitride (hBN) monolayer, doped with a Ti or a Pt atom. Ti doping increases the adsorption capability of the boron nitride surface for capturing CO
2 . Both doping types increase the optical absorption and reflectivity of the hBN surface in the infrared and visible regions. For the UV region, a B vacancy increases the absorption of the hBN sheet. Captured CO2 bears substantial changes in the optical absorption and reflectivity spectra of the system considered. © 2022 by the authors.