2017/08/03 by Takeshi Inoshita, Masaru Tsukada, Susumu Saito +1
Chemical Engineering · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Advancements in Battery Materials #Ammonia Synthesis and Nitrogen Reduction #Bilayer graphene #Condensed matter physics #Doping #Electron #Fermi level #Geometry #Graphene #Graphene research and applications #Materials science #Mathematics #Nanotechnology #Physics #Quantum mechanics #Singularity #Van Hove singularity #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.96.245303
published as Phys. Rev. B 96, 245303 (2017)
arxiv created 2017/08/03 · openalex created_date 2017/08/17 · openalex publication_date 2017/12/14 · arxiv updated 2017/12/20 · openalex updated_date 2026/08/05
Layered electrides, as typified by Ca2N, are unconventional quasi-two-dimensional metals with low work functions, in which the conduction electrons are localized between the cation layers as well as outside the surface. We have investigated the electronic structure of the interface between a layered electride and another material, using graphene on Ca2N as an example. Our first-principles calculation shows that a graphene layer on Ca2N remains flat and is doped to an extremely high density of n=5\ifmmode×\else\texttimes\fi1014\phantom\rule4pt0excm^\ensuremath-2 with its Fermi level (EF) aligned with the logarithmically divergent van Hove singularity (VHS) at a saddle point of graphene's \ensuremathπ* band. This finding shows that graphene/Ca2N is an ideal testing ground for the exploration of the many-body ground states, most notably superconducting states (p+ip wave, d wave, and f wave), predicted to appear when EF is close to a VHS. The work function decreases abruptly upon monolayer attachment but reverts to that of Ca2N upon bilayer attachment. This peculiar behavior is explained in terms of the distinctive electronic structures of the constituent materials and their bonding.