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

Abstract

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.

Keywords

• 2d materials
• band structure
• dft
• inversion symmetry
• topological insulators