Tuning electronic and magnetic properties of armchair InSe nanoribbons by hydrogenation. (November 2019)

• Record Type: Journal Article
• Authors: Zhao, Xu; Zhao, Binru; Zhang, Hui; Wang, Tianxing; Xia, Congxin; Dai, Xianqi; Wei, Shuyi; Yang, Lin
• Is Part Of: Superlattices and microstructures. Volume 135(2019)
• Publication Date: 2019-11
• Subjects: InSe -- Edge hydrogenation -- Spin-polarization -- First-principles calculation; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2019.106282
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: Using the first-principles computations based on the density functional theory, we investigated structural, electronic and magnetic properties of armchair InSe nanoribbons (AInSeNRs) via edge hydrogenation. The calculated formation energy showed that H atoms preferred to absorb to edge In atoms. Partial hydrogenation could induce to edge magnetism of AInSeNR and the total magnetic moment of AInSeNRs was regularly 1 μB or 2 μB coming from the p orbitals of edge Se or In atoms. Moreover, the majority of magnetic systems performed 100% spin-polarization, which was similar with graphene nanoribbon. Under the strain from −3% to 3%, AInSeNRs remained magnetic properties and the total magnetic moment was still 1 μB or 2 μB . Nonmagnetic systems of In50%-Se0%-2 and In100%-Se100% showed wider direct band gap under edge hydrogenation, and the maximum band gap came to 1.732 eV under full hydrogenation. Our work provided an effective way to improve electronic, optical and magnetic properties of AInSeNR, which has promising applications in spintronics and novel optional devices via edge hydrogenation. Highlights: Armchair InSe nanoribbons can become direct band gap semiconductor under hydrogenation. Armchair InSe nanoribbon under full hydrogenation showed wider direct band gap (1.732 eV). Edge hydrogenation can induce to magnetic moment (1 or 2 μB ) in armchair InSe nanoribbons. AInSeNRs perform 100% spin-polarization and edge magnetism via edge hydrogenation.