First-principles study of optical properties of monolayer h-BN and its defect structures under equibiaxial strain
Source abstract
Abstract
The electronic structure and optical properties of monolayer h-BN were investigated using first-principles calculations. Intrinsic monolayer h-BN is a wide-bandgap semiconductor. When the monolayer h-BN has B defects, the system exhibits metallicity and magnetic properties; when the monolayer h-BN has N defects, the system exhibits semi-metallicity and magnetic. Optical calculations show that the optical parameters of the monolayer h-BN are red-shifted by tensile strain and blue-shifted by compressive strain. The strain synergistic vacancies can significantly modify the monolayer h-BN in the low-energy region, and the B vacancies have a greater effect on the optical parameters of the monolayer h-BN than the N vacancies, which will help the application of monolayer h-BN in visible light region and solar energy region.
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Research context
OpenAlex topics: Graphene research and applications · 2D Materials and Applications · Boron and Carbon Nanomaterials Research
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References (44)
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