Hierarchical chemical bonding and multi-valley band edge-induced high performance in layered Bi 6 Ag 2 O 6 Se 4 : a theoretical study

Key Points

• Thermoelectric performance is enhanced due to strong anharmonicity and multi-valley band edges.
• The study indicates promising thermoelectric performance in the in-plane direction for layered Bi6Ag2O6Se4.
• Analysis uses theoretical modeling to explore the impact of hierarchical chemical bonding on performance metrics.
• Implications suggest that enhancing bonding structures may lead to advancements in thermoelectric technologies.

Abstract