Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 56, Issue 48, Pages 15421-15426Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201705459
Keywords
boron; borophene; charge doping; monolayers; lattice structures
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Funding
- Office of Naval Research [N00014-15-1-2372]
- Department of Energy BES [DE-SC0012547]
- NSFC [11772153]
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Boron nanostructures are easily charged but how charge carriers affect their structural stability is unknown. We combined cluster expansion methods with first-principles calculations to analyze the dependence of the preferred structure of two-dimensional (2D) boron, or borophene, on charge doping controlled by a gate voltage. At a reasonable doping level of 3.12x10(14)cm(-2), the hollow hexagon concentration in the ground state of 2D boron increases to 1/7 from 1/8 in its charge-neutral state. The numerical result for the dependence of hollow hexagon concentration on the doping level is well described by an analytical method based on an electron-counting rule. Aside from in-plane electronic bonding, the hybridization among out-of-plane boron orbitals is crucial for determining the relative stability of different sheets at a given doping level. Our results offer new insight into the stability mechanism of 2D boron and open new ways for the control of the lattice structure during formation.
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