Electronic Structure and Band Gap Modulation of Ba–S Compounds via Tuned Hybrid Functional Calculations

Key Points

• This work aims to explore the electronic structure and band gap behavior of Ba-S compounds using theoretical and experimental methods.
• Theoretical calculations using tuned hybrid functional methods to optimize crystal structures.
• Synthesis of Ba-S films via e-beam evaporation and subsequent characterization of properties.
• Optimization of crystal structures leads to significant modulation of band gap properties in Ba-S compounds.
• Electronic property calculations provide insights into the mechanisms governing band gap variations.