发表机构
University of Tarbiat Modares; University of Guilan; Sharif University of Technology（塔比阿特·莫达雷斯大学; 吉兰大学; 谢里夫理工大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究通过第一性原理和约束随机相位近似，揭示了MoS2纳米带中库仑相互作用因量子限域而增强（Hubbard U从2.6 eV升至3.5 eV），且非钝化锯齿边缘产生净磁化，为低维材料电子和磁性质调控提供了依据。
AI 中文摘要
MoS2因其激子和三子具有显著的稳定性，在光电子学领域具有广阔的应用前景，因而受到了广泛关注。这些准粒子具有较大的束缚能，这源于MoS2适中的带隙以及低维体系中库仑相互作用的非常规屏蔽效应。在此，我们研究了1H和1T'相MoS2在不同维度下长程库仑相互作用的屏蔽效应，特别关注纳米带。我们的分析基于第一性原理计算并结合约束随机相位近似。本工作对MoS2、h-BN、黑磷烯和石墨烯纳米带进行了比较研究，重点探讨了库仑相互作用在塑造其电子和磁性质中的作用。在一维纳米带中，量子限域导致库仑相互作用相对于二维MoS2显著增强。计算表明，Hubbard U从二维体系中的2.6 eV增加到半导体纳米带中的近3.5 eV。在这些体系中，库仑相互作用是长程的，其尾部延伸超过100 Å，几乎是二维结构中的两倍。与磷烯、h-BN和石墨烯纳米带不同，非氢钝化的锯齿形MoS2纳米带中存在涉及d和p轨道的不对称边缘态，导致有限的净磁化强度。
英文摘要
MoS2 has attracted significant attention for its promising applications in optoelectronics, owing to the remarkable stability of its excitons and trions. These quasiparticles have large binding energies that arise from the MoS2 moderate band gap and the unconventional screening of Coulomb interactions in low dimensions. Here, we investigate the screening of long-range Coulomb interactions in the 1H and 1T' phases of MoS2 across different dimensionalities, with particular emphasis on nanoribbons. Our analysis is based on first-principles calculations combined with the constrained random-phase approximation. This work presents a comparative study of MoS2, h-BN, black phosphorene, and graphene nanoribbons, with emphasis on the role of Coulomb interactions in shaping their electronic and magnetic properties. In one-dimensional nanoribbons, quantum confinement leads to a substantial enhancement of Coulomb interactions relative to 2D MoS2. Calculations show that the Hubbard U increases from 2.6 eV in the 2D system to nearly 3.5 eV in the semiconducting nanoribbons. In these systems, the Coulomb interaction is long-ranged, with its tail extending over more than 100 A, nearly twice of that in the 2D structure. The presence of asymmetric edge states involving d and p orbitals in non-hydrogen-passivated zigzag MoS2 nanoribbons, in contrast to phosphorene, h-BN, and graphene nanoribbons, results in a finite net magnetization.
