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

被引：5

作者：

Bhowmick, Somnath ^{[1
]}

Rusz, Jan ^{[1
]}

Eriksson, Olle ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden

来源：

PHYSICAL REVIEW B | 2013年 / 87卷 / 15期

基金：

瑞典研究理事会;

关键词：

CHEMICAL-VAPOR-DEPOSITION; BORON-NITRIDE; FILMS; METALS; BC2N;

D O I：

10.1103/PhysRevB.87.155108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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

引用

页数：7

共 35 条

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