BxCyNz monolayers with full coverage of fluorine: A study of their structural, electronic and optical properties

• Published in: Diamond and related materials Vol. 137; p. 110146
• Main Authors: Guedes, Jemima P., Azevedo, Sérgio, Gonçalves, Juliana A., Medeiros, Susane Eterna Leite, Pontes, J.M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.08.2023
• Subjects: Bader charge analysis; BxCyNz; Electronic mobility; Fluorine adsorption; Optical properties; BxCyNz; Electronic mobility; Bader charge analysis; Optical properties; Fluorine adsorption

We have investigated, using first-principles DFT calculations, the structural, electronic, and optical properties of fully fluorinated BxCyNz monolayers. The fluorinated hybrid sheets are derived from BN monolayers with a C nanodomain and from graphene monolayers with a BxNx nanodomain. The former o...