By applying the first principles calculations combined with density functional theory (DFT), this study explored the optical properties, electronic structure, and structure stability of triangular borophene decorated chemically, B 3 X ( X = F, Cl) in a systematical manner. As revealed from the results of formation energy, phonon dispersion, and molecular dynamics simulation study, all the borophene decorated chemically were superior and able to be fabricated. In the present study, triangular borophene was reported to be converted into Dirac-like materials when functionalized by F and Cl exhibiting narrow direct band gaps as 0.19 eV and 0.17 eV, separately. Significant light absorption was assessed in the visible light and ultraviolet region. According the mentioned findings, these two-dimensional (2D) materials show large and wide promising applications for future nanoelectronics and optoelectronics.

中文翻译：

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通过密度泛函计算研究将表面调节的三角硼苯用作类狄拉克材料

通过应用第一性原理计算并结合密度泛函理论（DFT），本研究以系统的方式探索了用化学修饰的B 3 X（X = F，Cl）装饰的三角形硼苯的光学性质，电子结构和结构稳定性。从形成能，声子扩散和分子动力学模拟研究的结果可以看出，所有经过化学修饰的硼苯都是优良的并且可以制造。在本研究中，据报道，当被F和Cl官能化时，三角形的硼烷可以转化为Dirac样材料，分别显示窄的直接带隙为0.19 eV和0.17 eV。在可见光和紫外线区域评估了显着的光吸收。根据上述发现，