Changes in the Optical Properties of an M-Doped (M = Pt, Ti) hBN Sheet and CO₂ Capturing

Abstract

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 CO2. 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.

Keywords

• DFT
• adsorption
• CO₂
• ab initio calculations
• boron nitride
• 2D materials