X-ray absorption spectra: Graphene,h-BN, and their alloy

Abstract

Using first-principles density functional theory calculations, in conjunction with the Mahan--Nozi\`eres--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 $\mathit{sp}$${}^{2}$-bonded layered materials.