First principles design and band engineering of type-II As 2 C 3 /Sc 2 CF 2 van der Waals heterostructure

Key Points

• The study aims to investigate the properties of a two-dimensional van der Waals heterostructure.
• Utilized first-principles calculations to analyze various properties.
• Examined structural, electronic, mechanical, thermal, and optical characteristics.
• Focused on the As 2 C 3 /Sc 2 CF 2 heterostructure configuration.
• Identified key structural and electronic properties of the heterostructure.
• Demonstrated significant mechanical and optical properties in the material.
• Revealed insights into the thermal characteristics of the heterostructure.