Electronic properties of vacancies in bilayer graphane

• Published in: Physica. B, Condensed matter Vol. 573; pp. 67 - 71
• Main Authors: Mapasha, R.E., Igumbor, E., Andriambelaza, N.F., Chetty, N.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15-11-2019; Elsevier BV
• Subjects: Band gap; Bilayers; Charge states; Density; Density functional theory; Diamond-like bilayer graphane; Diamonds; Electric properties; Electron states; Electronic characters; Electronic properties; Electronic structure; Energy gap; Energy storage; Graphene; Magnetic fields; Magnetic moments; Nanoelectronics; Semiconductors; Vacancies; Charge states; Density functional theory; Vacancies; Diamond-like bilayer graphane; Electronic characters
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2019.08.025

We have performed the ab initio hybrid density functional theory (DFT) calculations to investigate the electronic structure of various neutral and charged vacancies (VH, VCH, VC, VC−CH and VC−C) in a diamond-like bilayer graphane. In the neutral state, the identified vacancies create the energetically unfavorable dangling bonds which are significantly stabilize by electron ejection (+1 state) mechanism. The studied vacancies introduce the electronic states within the band gap, which are either metallic or semiconducting in nature. The metallic vacancies posses a magnetic moment of 1.00 μB. The charge states modulation alters the electronic character of the vacancies and suppresses the induced magnetic moment. Our study demonstrates that the vacancies in a diamond-like bilayer graphane structure could have potential applications in nanoelectronics and band gap related energy storage devices.