Park Yunjae, Wang Yong, Gladkikh Vladislav, Hedman Daniel, Kong Xiao, Ding Feng
Center for Multidimensional Carbon Materials, Institute for Basic Science, Ulsan 44919, Republic of Korea.
School of Science, Hunan University of Technology and Business, Changsha, Hunan 410205, China.
Nanoscale Horiz. 2023 Feb 27;8(3):353-360. doi: 10.1039/d2nh00518b.
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.
硼烯是一类二维（2D）硼材料，包含许多异构体，在三角晶格中具有不同的空穴浓度和分布。尽管在理论上已对其进行了广泛研究，并且一些已通过实验合成，但它们的热力学性质仍未得到探索。基于密度泛函理论（DFT），我们开发了一种用于硼烯动力学蒙特卡罗（kMC）模拟的精确势。通过广泛的kMC模拟，发现了新的相，例如硼烯的玻璃态、液态硼烯和带有大孔的硼烯。构建了硼烯的相图，以指导未来在高温下对硼烯材料进行的实验。
