Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Area of Science:

• Materials Science
• Solid State Physics
• Computational Chemistry

Background:

• Chalcogenide semiconductors and glasses have diverse applications but lack systematic study.
• Fundamental physical properties are scattered and incomplete for many chalcogenide materials.

Purpose of the Study:

• To perform a detailed first-principles study of electronic, bonding, optical, and mechanical properties for 99 bulk chalcogenides.
• To include 13 novel crystals not previously calculated.
• To establish correlations between properties using total bond order density (TBOD).

Main Methods:

• Utilized well-defined first-principles calculations.
• Calculated electronic structure, interatomic bonding, optical, and mechanical properties.
• Employed total bond order density (TBOD) as a quantum mechanical metric for cohesion.

Main Results:

• Presented comprehensive data for 99 bulk chalcogenides, including 13 new calculations.
• Divided the 99 chalcogenides into two main groups based on composition and structure.
• Correlated TBOD with mechanical properties, offering insights into material cohesion.

Conclusions:

• The study provides a large, valuable database for bulk chalcogenides.
• The findings are crucial for future theoretical and experimental research.
• Opens opportunities for exploring new chalcogenide properties and applications.