Liu Hsin-Yi, Wu Jhao-Ying
Department of Energy and Refrigerating Air-Conditioning Engineering, National Kaohsiung University of Science and Technology, Kaohsiung, Taiwan.
Phys Chem Chem Phys. 2025 Jan 22;27(4):2114-2122. doi: 10.1039/d4cp03703k.
This study employs first-principles calculations to investigate the geometric and electronic properties of hydrogenated silicon nanotubes (SiNTs). SiNTs, particularly in their gear-like configuration, demonstrate unique semiconducting behavior; however, their relatively small intrinsic band gaps limit their applicability in fields requiring moderate band gaps. Significant changes in electronic properties are observed by hydrogenating SiNTs at various levels of adsorption-either full or partial-and different surface configurations (exterior, interior, or dual-sided). These changes include band gap tuning, metal-semiconductor transitions, and enhanced material stability. Generally, complete hydrogen adsorption increases the band gap, while partial hydrogen adsorption can induce metallic or half-metallic characteristics. The study also highlights the significance of spatial charge density redistribution in determining the electronic behavior of SiNTs under hydrogen doping, underscoring their potential for use in electronics, sensors, and energy storage applications.
本研究采用第一性原理计算来研究氢化硅纳米管（SiNTs）的几何和电子性质。SiNTs，特别是呈齿轮状构型时，表现出独特的半导体行为；然而，它们相对较小的本征带隙限制了其在需要适度带隙的领域中的适用性。通过在不同吸附水平（全吸附或部分吸附）以及不同表面构型（外部、内部或双面）对SiNTs进行氢化，观察到电子性质发生了显著变化。这些变化包括带隙调节、金属-半导体转变以及材料稳定性增强。一般来说，完全氢吸附会增加带隙，而部分氢吸附可诱导金属或半金属特性。该研究还强调了空间电荷密度重新分布在确定氢掺杂下SiNTs电子行为方面的重要性，突出了它们在电子学、传感器和能量存储应用中的潜力。
