Electronic and optical properties of black phosphorus doped with Au, Sn and I atoms

• Published in: Philosophical magazine (Abingdon, England) Vol. 98; no. 2; pp. 155 - 164
• Main Authors: Kutlu, E., Narin, P., Lisesivdin, S. B., Ozbay, E.
• Format: Journal Article
• Language: English
• Published: Taylor & Francis 12-01-2018
• Subjects: Black phosphorus; density-functional theory; electronic properties; optical properties
• ISSN: 1478-6435; 1478-6443
• DOI: 10.1080/14786435.2017.1396375

In this study, the electronic and the optical properties of monolayer black phosphorus (BP) doped with Gold (Au), Tin (Sn) and Iodine (I) atoms have been investigated by the density-functional theory (DFT) method. In the calculations, the electronic and the optical properties of monolayer BP have been substantially changed with doping. Monolayer BP has a narrow bandgap as 0.85 eV, BP doped with these atoms, results in a metallic behaviour and nearly spin gapless band gap behaviour. The dielectric constant of BP which shows anisotropic optical properties due to different edge states as zigzag and armchair has been changed with doping especially with Au.