Changes in the Optical Properties of an M-Doped (M = Pt, Ti) hBN Sheet and CO Capturing
Crystals, ISSN: 2073-4352, Vol: 12, Issue: 12
2022
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Crystals, Vol. 12, Pages 1773: Changes in the Optical Properties of an M-Doped (M = Pt, Ti) hBN Sheet and CO2 Capturing
Crystals, Vol. 12, Pages 1773: Changes in the Optical Properties of an M-Doped (M = Pt, Ti) hBN Sheet and CO2 Capturing Crystals doi: 10.3390/cryst12121773
Article Description
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. 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 CO bears substantial changes in the optical absorption and reflectivity spectra of the system considered.
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