Adsorption, intercalation and sensing of helium on yttrium functionalized open edge boron nitride: A first principle DFT and TDDFT study

Add time:08/01/2019    Source:sciencedirect.com

Open edge BN boron-nitride has a stable graphene-like structure, which could be doped by a range of impurities, so the band gap could be tuned. The optical, electrical, physicochemical properties, NBO and electron density of open edge BN that is doped by Yttrium was evaluated using DFT method as a sensor for He gas. Here, was applied HSE1PBE method exchange correlation and LANL2DZ. The density of states and natural bond orbital analysis calculated have depicted that the band gap of BN-Y flake after sensing He gas and it has shown change from 1.66 → 2.42 eV. The UV–Vis absorption in λmax area showed a significant red-shift that it is an appropriate parameter to recognize He molecule.

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