In recent years, several two-dimensional (2D) materials with semiconducting electronic properties have been introduced. The ZrSe₂ (Zirconium diselenide) is one of the best materials to replace the silicon in nanoelectronics due to its proper bandgap. In this research, we study the electronic properties of the armchair and zigzag ZrSe₂ nanoribbons (AZSNRs and ZZSNRs). Moreover, we have investigated the effect of edge passivation of two 3AZSNR and 3ZZSNR (the ribbon width is 3) structures with hydrogen (H) and oxygen (O) atoms and also both of them (H/O) concurrently. By calculating the cohesive energy of all structures, we deduce that all zigzag and armchair structures with different edge passivations are stable and energy favorable. Also the edge passivation with H–O atoms can change the electronic properties of 3ZZSNR structure significantly, and the structure behavior changes from semiconductor to metallic. In the case of the armchair structures, the edge passivated structure with O atoms (3AZSNR-O) is the most stable and feasible to fabricate in nanoscale experiments. These results show that the ZrSe₂ nanoribbons with different edge passivations have potential applications in nanoelectronics.

近年来，已经引入了几种具有半导体电子特性的二维（2D）材料。ZrSe ₂（二硒化锆）由于具有适当的带隙，因此是替代纳米电子学中硅的最佳材料之一。在这项研究中，我们研究了扶手椅和锯齿形ZrSe ₂的电子特性纳米带（AZSNR和ZZSNR）。此外，我们研究了两个具有氢（H）和氧（O）原子以及同时存在（H / O）原子的3AZSNR和3ZZSNR（带宽度为3）结构的边缘钝化的影响。通过计算所有结构的内聚能，我们推断出所有具有不同边缘钝化的锯齿形和扶手椅形结构都是稳定的并且对能量有利。而且，带有H–O原子的边缘钝化可以显着改变3ZZSNR结构的电子特性，并且结构行为从半导体变为金属。在扶手椅结构的情况下，具有O原子（3AZSNR-O）的边缘钝化结构在纳米级实验中是最稳定和可行的。这些结果表明ZrSe ₂ 具有不同边缘钝化的纳米带在纳米电子领域具有潜在的应用。