Engineering the band gap of armchair MoSe2 nanoribbon with edge passivation. (December 2018)

• Record Type: Journal Article
• Authors: Zhao, Xu; Zhang, Hui; Zhao, Binru; Gao, Yonghui; Wang, Haiyang; Wang, Tianxing; Wei, Shuyi; Yang, Lin
• Is Part Of: Superlattices and microstructures. Volume 124(2018)
• Page Start: 62
• Page End: 71
• Publication Date: 2018-12
• Subjects: Nanoribbon -- Engineering band gap -- First-principle calculation -- Hybrid passivation -- MoSe2; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2018.09.013
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: Based on first-principles calculations, we have investigated the structural and electronic properties of AMoSe2 NRs with different edge functionalization. We have considered two patterns of edge passivation for AMoSe2 NRs: one is simplex edge passivation and the other is hybrid edge passivation. In addition, different functionalization groups are taken into consideration. The results show that all these passivated strategies can be used to stabilize the pristine system, especially the hybrid passivation ones, and the pristine and edge functionalized nanoribbons are nonmagnetic semiconductors with the tunable band gaps varying in a range 0–1.19 eV and along with a gradient of near 0.1 eV. The O-functionalized nanoribbon is a nonmagnetic metal, however, when pristine nanoribbon is passivated by hybrid oxygen and hydrogen atoms, it returns to the nonmagnetic semiconductor. It is exciting to find that the electronegativity of passivated atom plays an important role in engineering the band gap of pristine AMoSe2 NRs. Highlights: The AMoSe2 NR-Mo2O /SeO is a metal, however, AMoSe2 NR-Mo2O /SeH returns to the semiconductor. Band gaps of functionalized nanoribbons increase with a gradient of near 0.1 eV, varying in a range 0–1.19 eV. The electronegativity of passivated atoms play an important role in engineering the band gap of AMoSe2 NRs. The hybird edge passivation shows a great potential in engineering the band gap.