Spontaneous dynamical disordering of borophenes in MgB2 and related metal borides

Sichi Li (), Harini Gunda, Keith G. Ray, Chun-Shang Wong, Penghao Xiao, Raymond W. Friddle, Yi-Sheng Liu, ShinYoung Kang, Chaochao Dun, Joshua D. Sugar, Robert D. Kolasinski, Liwen F. Wan, Alexander A. Baker, Jonathan R. I. Lee, Jeffrey J. Urban, Kabeer Jasuja, Mark D. Allendorf, Vitalie Stavila () and Brandon C. Wood ()
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Sichi Li: Lawrence Livermore National Laboratory
Harini Gunda: Sandia National Laboratories
Keith G. Ray: Lawrence Livermore National Laboratory
Chun-Shang Wong: Sandia National Laboratories
Penghao Xiao: Lawrence Livermore National Laboratory
Raymond W. Friddle: Sandia National Laboratories
Yi-Sheng Liu: Lawrence Berkeley National Laboratory
ShinYoung Kang: Lawrence Livermore National Laboratory
Chaochao Dun: Lawrence Berkeley National Laboratory
Joshua D. Sugar: Sandia National Laboratories
Robert D. Kolasinski: Sandia National Laboratories
Liwen F. Wan: Lawrence Livermore National Laboratory
Alexander A. Baker: Lawrence Livermore National Laboratory
Jonathan R. I. Lee: Lawrence Livermore National Laboratory
Jeffrey J. Urban: Lawrence Berkeley National Laboratory
Kabeer Jasuja: Indian Institute of Technology
Mark D. Allendorf: Sandia National Laboratories
Vitalie Stavila: Sandia National Laboratories
Brandon C. Wood: Lawrence Livermore National Laboratory

Nature Communications, 2021, vol. 12, issue 1, 1-12

Abstract: 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 MgB2 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 MgB2 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 MgB2 nanosheets. We further discuss application-relevant implications, with a particular view towards understanding the impact of boron surface heterogeneity on hydrogen storage performance.

Date: 2021
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DOI: 10.1038/s41467-021-26512-4

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