Stable configurations and electronic properties of hydrogenated 10-18-6 graphyne
Source abstract
Abstract
10-18-6 graphyne, a new graphyne allotrope with a direct bandgap, was proposed in 2020. The stable hydrogenated configurations and the electronic properties of 10-18-6 graphyne were investigated by first-principles calculations. Our studies revealed that, compared to sp2-hybridized carbon atoms, hydrogen atoms tend to adsorb on sp-hybridized carbon atoms. The binding energy of hydrogen atoms in hydrogenated 10-18-6 graphyne decreases with the increase of hydrogen concentration due to the repulsion between hydrogen atoms. By changing the hydrogen concentration, the band gap of hydrogenated 10-18-6 graphyne can be tuned within a range from 0.018 to 1.554 eV. The above calculation results demonstrate the possibility of tuning electronic properties of 10-18-6 graphyne by hydrogenation.
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Research context
OpenAlex topics: Graphene research and applications · Boron and Carbon Nanomaterials Research · 2D Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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