Structural, Electronic, and Optical Properties of Stanene and Stanene-Doped Non-metals for Optoelectronics Applications: A first-principle Study

• Published in: Physics Access Vol. 4; no. 1; pp. 8 - 20
• Main Authors: Gidado, Abdulkadir S, Abubakar, Lawal, Taura, Lawan S, Lawal, Abdullahi, Isah, Abdulmalik
• Format: Journal Article
• Language: English
• Published: Department of Physics, Kaduna State University, Nigeria 01-04-2024
• Subjects: 2d materials; band structure; dft; inversion symmetry; topological insulators
• ISSN: 2714-500X; 2756-3898
• DOI: 10.47514/phyaccess.2024.4.1.002

In this paper, the structural, electronic, and optical properties of sulfur and phosphorus-doped stanene were investigated using the density functional theory (DFT) projected augmented wave (PAW) method. Native stanene has a zero-band gap but when doped with sulfur and phosphorus atoms, it results in a direct band gap opening. Specifically, the bands of stanene doped with 25.0% sulfur and 25.0% phosphorus are 0.77 eV and 0.47 eV compared to other doping concentrations. Optical analysis shows anisotropic behavior in stanene-doped phosphorus and sulfur with higher refractive indices than native stanene. This suggests that SnP12.5%, SnP25.0%, SnS12.5% and SnS25.0% are promising for optoelectronic applications.