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Structures, Mechanics, and Electronics of Borophanes
journal contribution
posted on 2021-10-12, 18:47 authored by Maolin Yu, Zhuhua Zhang, Wanlin GuoMotivated by the very recent experimental
synthesis of hydrogenated
borophenesborophanes, we perform a systematic first-principles
study of structures, mechanics, and electronics of freestanding hydrogenated v1/6 sheets. We identify two distinctly stable
borophane structures at 20% hydrogen coverage and two at 40% hydrogen
coverage. Despite significant structural modification by formed B–H
single bonds and three-center–two-electron B–H–B
bridge bonds, borophanes inherit high in-plane elasticity and structural
flexibility from pristine borophenes. Yet, the structural buckling
of borophanes induced by hydrogenation gives rise to peculiar mechanical
behaviors, such as nearly zero Poisson’s ratios and extremely
low bending stiffness of 0.37 eV, compared to 1.46 eV of graphene.
Borophanes exhibit similar structural fluxionality to the v1/6 sheet that allows for structural phase transitions
under tension as well as exotic fracture behaviors at critical strains.
Furthermore, all borophanes possess modified work functions to form
devisible Volta potentials across atomically smooth interfaces with
the v1/6 sheet. Meanwhile, most borophanes
show attenuated anisotropy of electronic states and host Dirac fermions.
These results illustrate the concept of borophene as a robust atomic-scale
scaffold for realizing tailored mechanical and electronic properties
by chemical modification and suggest the potential of utilizing borophanes
for nanoelectronic devices.
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recent experimental synthesisrealizing tailored mechanicalpeculiar mechanical behaviorshydrogenation gives risehost dirac fermionsexotic fracture behaviorsstructural phase transitionsborophanes inherit highcenter – two6 subv >< substructural flexibilitystructural bucklingutilizing borophanesborophanes motivatedborophanes inducedsystematic firstscale scaffoldrobust atomicresults illustratepristine borophenesprinciples studyplane elasticitynanoelectronic deviceshydrogen coveragefreestanding hydrogenatedelectronic stateselectronic propertiescritical strainschemical modification46 ev37 ev