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