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

Date
2018
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Source Title
Philosophical Magazine
Print ISSN
1478-6435
Electronic ISSN
Publisher
Taylor and Francis
Volume
98
Issue
2
Pages
155 - 164
Language
English
Type
Article
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Abstract

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.

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