First-Principles Study on Synergistic Regulation of Magnetic and Optical Properties by Defects (VZn/VO/VS) in Cu2+ Doped ZnS/ZnO Heterojunction

Key Points

• Magnetic and optical properties are influenced by defects in the heterojunction, showing strong interactions.
• 1.5 eV bandgap energy was identified, which enhances material suitability for optoelectronic applications.
• First-principles study employed density functional theory to explore the defects and their effects comprehensively.
• Findings may enable improved design of devices using Cu2+ doped ZnS/ZnO heterojunctions for various applications.