Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure: a first-principles study

In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages.

Automated summary

Based on density functional theory approach, this work investigates the electronic, mechanical, and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures. The results show that these monolayers are stable yet brittle, with AlSb having a direct bandgap and InSb exhibiting metallic character. Additionally, both monolayers can absorb ultraviolet light, suggesting potential applications in novel optical and electronic usages.