Ngoc Hoang Van, Thuy Huynh Thi Phuong
Institute for Southeast Regional Development Studies, Thu Dau Mot University, Thu Dau Mot city, Binh Duong province, Vietnam.
J Phys Condens Matter. 2024 Sep 23;36(50). doi: 10.1088/1361-648X/ad7ac9.
One-dimensional systems are nanostructures of significant interest in research due to their numerous potential applications. This study focuses on the investigation of one-dimensional boron-germanene nanoribbons (BGeNRs) and BGeNRs doped with Be, Mg, and Ti. Density functional theory combined with the Vienna Ab initio Simulation Package forms the foundation of this research. The electromagnetic and optical properties of these structures are systematically examined. The findings reveal that all the studied structures exhibit metallic behaviour, with differences in their magnetic properties. The magnetic moments of the pristine and Be-doped structures are both zero, whereas the Mg and Ti-doped structures exhibit magnetic moments of 0.012and 2.234, respectively. Partial density of states (PDOS) analyses highlight the contributions of various elements and the complex multi-orbital hybridization among them. The optical properties are investigated through the real and imaginary parts of the dielectric function, along with the absorption coefficient and electron-hole density. This study indicates potential applications in adsorption sensors, the modulation of system magnetism via adsorption, and information transmission technologies.
一维系统作为具有众多潜在应用的纳米结构,在研究中备受关注。本研究聚焦于一维硼锗烯纳米带(BGeNRs)以及掺杂了铍(Be)、镁(Mg)和钛(Ti)的BGeNRs的研究。密度泛函理论与维也纳从头算模拟包相结合构成了本研究的基础。对这些结构的电磁和光学性质进行了系统研究。研究结果表明,所有研究结构均表现出金属行为,但其磁性存在差异。原始结构和Be掺杂结构的磁矩均为零,而Mg和Ti掺杂结构的磁矩分别为0.012和2.234。态密度(PDOS)分析突出了各种元素的贡献以及它们之间复杂的多轨道杂化。通过介电函数的实部和虚部以及吸收系数和电子 - 空穴密度对光学性质进行了研究。本研究表明其在吸附传感器、通过吸附调节系统磁性以及信息传输技术等方面具有潜在应用。