DFT study on tailoring the structural, electronic and optical properties of bilayer graphene through metalloids intercalation

• Published in: Chemical physics 2020-08, Vol.536, p.110828, Article 110828
• Main Authors: Shuai, Yong, Rafique, Muhammad, Moazam Baloch, M., Ali Tunio, Mohsin, Ahmed, Irfan
• Format: Article
• Language: English
• Subjects: Absorption; BLG; Electronic structures; Metalloids intercalation; Reflectivity
• ISSN: 0301-0104
• DOI: 10.1016/j.chemphys.2020.110828

•First-principles calculations are performed on metalloids intercalated BLG.•Metalloids modify the charge distribution in interlayer space of BLG.•Metalloids intercalation converts semimetal BLG to half metal/conductor.•Absorption coefficient of BLG is improved in low energy range.•Static reflectivity is increased after metalloids intercalation.•Single and dual metalloids intercalation in BLG is thermodynamically stable. Current study investigates the opto-electronic trends of bilayer graphene (BLG), functionalized through metalloid atoms adopting first-principles DFT approach. Intercalation of single/double metalloid atoms in BLG having single/di vacancy of C atoms was carried out and their effects on opto-electronic behaviors were determined. Results indicate that, metalloids incorporation in BLG causes disruption in aromatic rings of graphene, thereby breaking the high symmetric K-point in its electronic structure. Intercalation of metalloids in BLG also creates secondary Dirac points in its electronic structure. In addition, few metalloids induce a finite band gap at the high symmetric K-point. Absorption and reflectivity parameters of metalloids intercalated BLG systems were also calculated. The absorption coefficient quantity was improved in the visible region after metalloids incorporation in BLG. The static reflectivity parameter of metalloids intercalated BLG gains higher values in comparison to its pristine counterpart.