First-principles study of structural, electronic, optical, mechanical, piezoelectric, and ferroelectric properties in AlScN

Key Points

• The aim is to analyze the structural and functional properties of AlScN and uncover the underlying atomistic mechanisms.
• Conducted a first-principles computational study of AlScN.
• Examined structural, electronic, optical, mechanical, piezoelectric, and ferroelectric properties.
• Utilized quantum mechanical modeling to derive conclusions.
• AlScN exhibits significantly enhanced electronic and optical properties.
• Demonstrated improved piezoelectric and ferroelectric responses.
• Proposed its potential for applications in electronic and optoelectronic devices.