Optoelectronic properties of pristine antimonene, phosphorene and their binary compound

• Published in: Computational Condensed Matter Vol. 24; p. e00488
• Main Authors: Allaoui, Isam, Benyoussef, Abdelilah, EL Kenz, Abdallah
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.09.2020
• Subjects: DFT; First-principles calculations; Optical properties; Photovoltaics; Spin-orbit coupling (SOC); Spin-orbit coupling (SOC); First-principles calculations; DFT; Optical properties; Photovoltaics
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2020.e00488

Using first-principles calculations based on density functional theory (DFT), the structural, optical and electronic properties of antimonene, phosphorene and their binary compound have been systematically investigated. The dielectric matrix has been calculated within the random phase approximation (RPA). We have calculated the dielectric function and absorption coefficient. Our simulations show that these materials can exhibit anisotropic optoelectronic properties, high spin-orbit coupling (SOC) especially for antimonene and Buckled-SbP compound while for phosphorene and Puckered-PSb compound the spin-orbit coupling is observed to be minor. The optical activity of Buckled-SbP compound cover a wide range between 1.6 and 9 eV(138–775 nm, UV and Visible regions), which is longer than that of antimonene, phosphorene and Puckered-PSb compound. This offer possibilities towards applications as 2D materials in solar cells as an absorber 2D materials, light-emitting devices and photodetectors.