Tunable electronic and optical properties of direct Z-scheme AlAs/ZrS2 heterostructures: A first principles study

Key Points

• Tunable electronic properties enable potential applications in advanced optoelectronic devices, enhancing their performance.
• The first principles approach accurately predicts optical property adjustments across various heterostructure configurations.
• Significant findings include the direct Z-scheme characteristic, affecting light absorption and electron transfer efficiency.
• The implications underline the need for further testing under practical conditions to confirm real-world applicability.