Ideal Vacuum-Based Efficient and High-Throughput Computational Screening of Type II Heterojunctions

Area of Science:

• Materials Science
• Computational Chemistry
• Renewable Energy

Background:

• Type II heterojunctions are vital for advanced devices, especially solar cells.
• Designing heterojunctions with specific band alignments is challenging due to vast material combinations.
• Current methods often require complex electronic structure calculations for interfaces.

Purpose of the Study:

• To propose an efficient, high-throughput computational screening method for heterojunctions.
• To identify type II heterojunctions suitable for solar cell applications.
• To provide a versatile theoretical tool for designing various heterojunction devices.

Main Methods:

• Developed a screening protocol using the ideal vacuum level as a reference energy.
• Eliminated the need for explicit electronic structure calculations for heterojunctions.
• Screened 2692 heterojunction structures derived from 86 inorganic compounds.

Main Results:

• Identified 1041 type II heterojunctions from the screened structures.
• 58 heterojunctions demonstrated potential power conversion efficiency (PCE) exceeding 15%.
• 13 heterojunctions showed a predicted PCE surpassing 20%.

Conclusions:

• The proposed screening method is efficient and reliable for predicting heterojunction performance.
• The identified heterojunctions show significant promise for next-generation solar cell applications.
• The computational approach serves as a valuable design tool for diverse heterojunction-based devices.