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High temperature phases of borophene: borophene glass and liquid

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Title
High temperature phases of borophene: borophene glass and liquid
Author(s)
Yunjae Park; Yong Wang; Vladislav Gladkikh; Daniel Hedman; Xiao Kong; Feng Ding
Publication Date
2023-02
Journal
NANOSCALE HORIZONS, v.8, no.3, pp.353 - 360
Publisher
ROYAL SOC CHEMISTRY
Abstract
Borophene is a family of two-dimensional (2D) boron materials containing many isomers with different hole concentrations and distributions in a triangular lattice. Although it has been widely studied theoretically and some have been synthesized experimentally, their thermodynamic properties are still unexplored. Based on density functional theory (DFT), we developed an accurate potential for the kinetic Monte Carlo (kMC) simulations of borophene. Through extensive kMC simulations, new phases were discovered, such as the glass state of borophene, liquid borophene and borophene with large holes. A phase diagram of borophene is constructed to guide future experiments on borophene materials at high temperature.
URI
https://pr.ibs.re.kr/handle/8788114/13054
DOI
10.1039/d2nh00518b
ISSN
2055-6756
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
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