3 years ago

Gate-Voltage Control of Borophene Structure Formation

Gate-Voltage Control of Borophene Structure Formation
Yang Yang, Sharmila N. Shirodkar, Zhuhua Zhang, Boris I. Yakobson
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 3.12×1014 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. Borophene, a boron analogue of graphene, can be easily doped owing to the electron deficiency of boron. The favored lattice of borophene depends on the carrier density controlled by a gate voltage, a behavior never seen in other 2D materials. A universal mechanism based on out-of-plane electronic bonding is used to rationalize the gate control of borophene structure formation.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/anie.201705459

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