High temperature phases of borophene: borophene glass and liquid. Issue 3 (25th January 2023)

• Record Type: Journal Article
• Authors: Park, Yunjae; Wang, Yong; Gladkikh, Vladislav; Hedman, Daniel; Kong, Xiao; Ding, Feng
• Is Part Of: Nanoscale horizons. Volume 8:Issue 3(2023)
• Page Start: 353
• Page End: 360
• Publication Date: 2023-01-25
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/d2nh00518b
• Languages: English
• ISSNs: 2055-6756

Abstract

Abstract : Large hole surrounded by a stable double-boron chain in liquid borophene. 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.