Liu Ya, Wu Lijun, He Linhan
School of Science, Shenyang Ligong University, Shenyang 110159, China.
Phys Chem Chem Phys. 2025 Jul 2;27(26):14100-14112. doi: 10.1039/d5cp00969c.
Due to their superior physical and chemical properties, Silicene nanomaterials have gained prominence in optoelectronics and electronic devices. This paper studies the effects of period width and edge hydrogenation on the system stability and electronic properties of three different configurations of single-layer intrinsic tetra-octacyclic silicene nanoribbons (TO-SiNR) based on the density functional theory tight-binding method (SCC-DFTB). Our calculations reveal that the intrinsic TO-SiNRs still maintain a long-range ordered low-energy stable structure after relaxation. Under the synergistic effect of geometric configuration and edge hydrogenation, TO-SiNRs with different period widths exhibit semiconductor or metal properties. Among them, the configuration of regular-TO-SiNRs is the most stable and shows a direct narrow band gap of 0.553 eV at one-period width. Increasing the period width can effectively adjust the electronic band gap of TO-SiNRs so that the band gap gradually decreases and the electronic properties semiconductor to metal transition. In addition, the period width is also one of the key factors affecting the charge transfer of nanoribbons. The more narrow the period width, the more obvious the charge transfer. Edge hydrogenation can lead to the atomic reconstruction of TO-SiNRs, affecting its stability and charge transfer and band gap characteristics. These findings are expected to provide theoretical support for the design, synthesis, and performance regulation of new silicene semiconductor materials.
由于其优异的物理和化学性质,硅烯纳米材料在光电子学和电子器件领域受到了广泛关注。本文基于密度泛函理论紧束缚方法(SCC-DFTB),研究了周期宽度和边缘氢化对三种不同构型的单层本征四元八环硅烯纳米带(TO-SiNR)体系稳定性和电子性质的影响。我们的计算结果表明,本征TO-SiNRs在弛豫后仍保持长程有序的低能量稳定结构。在几何构型和边缘氢化的协同作用下,不同周期宽度的TO-SiNRs表现出半导体或金属性质。其中,规则TO-SiNRs构型最稳定,在一个周期宽度时呈现出0.553 eV的直接窄带隙。增加周期宽度可以有效调节TO-SiNRs的电子带隙,使其带隙逐渐减小,电子性质从半导体向金属转变。此外,周期宽度也是影响纳米带电荷转移的关键因素之一。周期宽度越窄,电荷转移越明显。边缘氢化会导致TO-SiNRs的原子重构,影响其稳定性、电荷转移和带隙特性。这些研究结果有望为新型硅烯半导体材料的设计、合成及性能调控提供理论支持。