Abstract
Exploring thermoelectric materials with high performance and low cost is of great importance in mitigating environmental and energy challenges. Here, we provide an atomistic insight into strain-induced enhancement of thermoelectric performance in potassium-based halide double perovskite K2SnX6 (X = I, Br, Cl) using first-principles calculations. To get reliable predictions for transport properties, we adopt advanced methods such as self-energy relaxation time approximation for electron transport and unified theory for lattice transport in combination with self-consistent phonon approach. Our calculations highlight a promising thermoelectric figure of merit ZT over 1.01 in K2SnI6 when applying a compressive strain of −6%, being tenfold larger than those in the uncompressed compounds, suggesting that compressing is an effective way to enhance the thermoelectric performance of halide double perovskites.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
