Electronic Band gap Engineering of Pyrene-Based α-Graphyne through Chemical Functionalization and Mechanical Strain

Puntos clave

• The aim is to explore how chemical functionalization and mechanical strain affect the electronic properties of pyrene-based α-graphyne.
• Introduced pyrene-based α-graphyne as a novel derivative.
• Applied chemical functionalization to modify structural properties.
• Examined mechanical strain effects on electronic band gap.
• Chemical functionalization effectively tuned the electronic band gap.
• Mechanical strain further enhanced electronic property adjustments.
• The study highlighted significant variations in mixed sp–sp2 hybridized lattices.