Journal
PHYSICAL REVIEW B
Volume 87, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.155108
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Funding
- VR
- KAW Foundation
- ERC [247062-ASD]
- Swedish Research Council
- Goran Gustafsson Foundation
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Using first-principles density functional theory calculations, in conjunction with the Mahan-Nozieres-de Dominicis theory, we calculate the x-ray absorption spectra of the alloys of graphene and monolayer hexagonal boron nitride on a Ni (111) substrate. The chemical neighborhood of the constituent atoms (B, C, and N) inside the alloy differs from that of the parent phases. In a systematic way, we capture the change in the K-edge spectral shape, depending on the chemical neighborhood of B, C, and N. Our work also reiterates the importance of the dynamical core-hole screening for a proper description of the x-ray absorption process in sp(2)-bonded layered materials. DOI: 10.1103/PhysRevB.87.155108
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