标题： 纳米带的多样边缘态和单层Ta₂Ni₃Te₅的激子绝缘体态 显示英文标题

标题： Diverse edge states of nanoribbons and excitonic insulator states of the monolayer Ta2Ni3Te5

摘要： Ta₂Ni₃Te₅是一种具有准一维电子态的层状过渡金属硫属化合物，表现出丰富的拓扑和相关现象。 通过第一性原理计算，我们研究了Ta₂Ni₃Te₅纳米带，展示了可调谐的电子和磁性性质——从金属性到半金属性和半导体性（带隙范围为29.7-60.8 meV），以及从铁磁性到反铁磁性，这些性质受边缘（Ni或Ta）、纳米带宽度和H/F饱和度的控制。 此外，结合基于GW和Bethe-Salpeter方程（BSE）的计算，并辅以基于metaGGA修正的BSE方法，揭示了Ta₂Ni₃Te₅单层是一种激子绝缘体，其激子结合能超过了带隙。 这些多样的性质使Ta₂Ni₃Te₅纳米带和单层成为纳米电子学、自旋电子学和光电子学的有前景候选材料，激励进一步的实验探索。 显示英文摘要

摘要： Ta2Ni3Te5, a layered transition metal chalcogenide with quasi-one-dimensional electronic states, exhibits rich topological and correlated phenomena. Using first-principles calculations, we explore Ta2Ni3Te5 nanoribbons, demonstrating tunable electronic and magnetic properties-ranging from metallic to semimetallic and semiconducting (band gaps of 29.7-60.8 meV), and from ferromagnetic to antiferromagnetic-controlled by edge (Ni or Ta), ribbon width, and H/F saturation. Additionally, GW and Bethe-Salpeter equation (BSE) calculations, complemented by metaGGA-based modified BSE, reveal that the Ta2Ni3Te5 monolayer is an excitonic insulator, with an exciton binding energy exceeding its band gap. These diverse properties position Ta2Ni3Te5 nanoribbons and monolayers as promising candidates for nanoelectronics, spintronics, and optoelectronics, motivating further experimental exploration.