First-principles study of the electronic structures of alpha-rhombohedral boron codoped with lithium and oxygen

Journal Article · Wed Jul 15 00:00:00 EDT 2009 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2009.04.027· OSTI ID:21370493

Hayami, Wataru ^[1]; Otani, Shigeki ^[1]

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1. Advanced Nanomaterials Laboratory, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan)

alpha-Rhombohedral (alpha-rh) boron, which is the most stable of boron's polymorphs at low temperatures, has p-type semiconductive properties. There have been some attempts to dope the interstitial sites with alkali atoms to create metallic or n-type semiconductive alpha-rh boron, but this has yet to be achieved. In a previous work, we proposed the codoping of alpha-rh boron with Li and P or As, and revealed from first principles calculations that B{sub 12}PLi and B{sub 12}AsLi could be synthesized and become narrow-gap semiconductors. The band structure suggested that the mobility of electrons might be greater than that of holes. In this paper, based on these prospective results, we selected a new combination of dopants, Li and O, and theoretically studied such compounds as B{sub 12}OLi and B{sub 12}O{sub 2}Li. The results showed that both of these materials are metallic, while the reaction energies of the Li insertion into B{sub 12}O and B{sub 12}O{sub 2} are lower (more unstable) than with B{sub 12}PLi and B{sub 12}AsLi. It was proved that the differences in the electronic structures are caused by the dangling bonds of the dopant atoms, O, P and As. - Graphical abstract: Density of electrons of B{sub 12}O{sub 2}, B{sub 12}OLi and B{sub 12}O{sub 2}Li. The unit is electron/(a.u.){sup 3}.

• OSTI ID: 21370493
• Journal Information: Journal of Solid State Chemistry, Vol. 182, Issue 7; Other Information: DOI: 10.1016/j.jssc.2009.04.027; PII: S0022-4596(09)00187-X; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ARSENIC ALLOYS
BORON
BORON ALLOYS
DOPED MATERIALS
ELECTRONIC STRUCTURE
ELECTRONS
INTERSTITIALS
LITHIUM
LITHIUM ALLOYS
OXYGEN
PHOSPHORUS ADDITIONS
SEMICONDUCTOR MATERIALS
TRIGONAL LATTICES
ALKALI METALS
ALLOYS
CRYSTAL DEFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELEMENTARY PARTICLES
ELEMENTS
FERMIONS
LEPTONS
MATERIALS
METALS
NONMETALS
POINT DEFECTS
SEMIMETALS