X-ray absorption spectra: Graphene, h-BN, and their alloy
2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 15, 155108- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2013. Vol. 87, no 15, 155108- p.
IdentifiersURN: urn:nbn:se:uu:diva-199708DOI: 10.1103/PhysRevB.87.155108ISI: 000317099300002OAI: oai:DiVA.org:uu-199708DiVA: diva2:621135