Spontaneous dynamical disordering of borophenes in MgB2 and related metal borides

Li, Sichi; Gunda, Harini; Ray, Keith G.; Wong, Chun-Shang; Xiao, Penghao; Friddle, Raymond W.; Liu, Yi-Sheng; Kang, ShinYoung; Dun, Chaochao; Sugar, Joshua D.; Kolasinski, Robert D.; Wan, Liwen F.; Baker, Alexander A.; Lee, Jonathan R. I.; Urban, Jeffrey J.; Jasuja, Kabeer; Allendorf, Mark D.; Stavila, Vitalie; Wood, Brandon C.

doi:10.1038/s41467-021-26512-4

Title: Spontaneous dynamical disordering of borophenes in MgB2 and related metal borides

Journal Article · 01 November 2021 · Nature Communications

DOI: https://doi.org/10.1038/s41467-021-26512-4 · OSTI ID:1828611

;

; Kang, ShinYoung;

; Sugar, Joshua D.; Kolasinski, Robert D.; Wan, Liwen F.; Baker, Alexander A.;

;

Abstract Layered boron compounds have attracted significant interest in applications from energy storage to electronic materials to device applications, owing in part to a diversity of surface properties tied to specific arrangements of boron atoms. Here we report the energy landscape for surface atomic configurations of MgB ₂ by combining first-principles calculations, global optimization, material synthesis and characterization. We demonstrate that contrary to previous assumptions, multiple disordered reconstructions are thermodynamically preferred and kinetically accessible within exposed B surfaces in MgB ₂ and other layered metal diborides at low boron chemical potentials. Such a dynamic environment and intrinsic disordering of the B surface atoms present new opportunities to realize a diverse set of 2D boron structures. We validated the predicted surface disorder by characterizing exfoliated boron-terminated MgB ₂ nanosheets. We further discuss application-relevant implications, with a particular view towards understanding the impact of boron surface heterogeneity on hydrogen storage performance.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1828611

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 12; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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