Adsorption of 3d transition-metal atom on Stone-Wales defected arsenene: A theoretical study. (June 2019)

• Record Type: Journal Article
• Authors: Zhou, Qingxiao; Ju, Weiwei; Su, Xiangying; Yong, Yongliang
• Is Part Of: Superlattices and microstructures. Volume 130(2019)
• Page Start: 139
• Page End: 146
• Publication Date: 2019-06
• Subjects: Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2019.04.027
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: Using first-principles calculations, we investigated the electronic and magnetic properties of arsenene functionalized by Stone-Wales (SW) defect and 3d transition-metal (TM) atoms (from Sc to Zn). The producing of the SW-defect increased the band gap, while the SW-defected arsenene still exhibited nonmagnetic. Furthermore, the large adsorption energies and charge transfer indicated chemisorptions of TM-adatoms except for the Zn atom. The electronic structures showed that strong hybridizations existed between the TM-d orbital and As-p orbital. Interestingly, the dilute magnetism of SW-defected arsenene substrate can be modified by the adsorption of TM-atoms. Moreover, the magnetic properties were mainly contributed by the TM-adatoms and the As atoms around the SW-defect. Present results could provide useful information to develop new arsenene-based electronic and spintronic devices. Highlights: The presence of Stone-Wales (SW) defect increase the band gap of arsenene. The SW-defected arsenene was n-doped by the adsorption of TM-atoms. The dilute magnetism of SW-defected arsenene can be modified by TM-adatoms.