First-principles optimization of thermoelectric and optoelectronic performance of KSn 1− x Zn x I 3 ( x = 0, 0.25, 0.5, 0.75, 1) perovskites for sustainable energy harvesting

Key Points

• The aim is to optimize the thermoelectric and optoelectronic properties of KSn1−xZnxI3 perovskites for sustainable energy applications.
• Used first-principles calculations to analyze KSn1−xZnxI3 perovskites
• Investigated varying compositions (x = 0, 0.25, 0.5, 0.75, 1)
• Calculated thermoelectric figure of merit (ZT) at elevated temperatures
• Achieved a high ZT of 1.01 for KSnI3
• Achieved a high ZT of 1.27 for KZnI3

Abstract