Using density functional theory calculation, we have investigated structural, electronic and magnetic properties of doped with Mn armchair and zigzag CdSe nanoribbons with various widths. Our study reflects that all the pure armchair and zigzag nanoribbons show semiconducting properties and their band gap decreases monotonically with increasing ribbon widths. Furthermore, the band gap of doped with Mn atoms nanoribbon is closely related to Mn atoms concentrations and their position. To find the stable magnetic states, Mn-doped nanoribbons were optimized in ferromagnetic and antiferromagnetic states. Our calculations show that the ground state is ferromagnetic for the middle doping armchair. The local magnetic moment of the Mn atom is 4.7μB for w = 8 and decreases depending on the Mn concentration. Calculation results reveal that Mn-doped armchair nanoribbon may be good candidates for spintronics due to their good half-metallic ferromagnetism.

利用密度泛函理论计算，我们研究了掺杂Mn扶手椅和不同宽度的锯齿形CdSe纳米带的结构、电子和磁性能。我们的研究表明，所有纯扶手椅和锯齿形纳米带都表现出半导体特性，并且它们的带隙随着带宽度的增加而单调减小。此外，掺杂Mn原子的纳米带的带隙与Mn原子的浓度及其位置密切相关。为了找到稳定的磁态，对铁磁和反铁磁态的锰掺杂纳米带进行了优化。我们的计算表明，中间掺杂扶手椅的基态是铁磁性的。当w = 8时，Mn 原子的局部磁矩为 4.7μB， 并根据 Mn 浓度而减小。计算结果表明，锰掺杂的扶手椅纳米带由于其良好的半金属铁磁性而可能成为自旋电子学的良好候选者。