A DFT and Machine Learning-Assisted Study on the Lattice Thermal Conductivity of LiCdSb for Thermoelectric Applications
By using first-principles density functional theory (DFT) and the Boltzmann transport equation, the corresponding electronic and thermoelectric properties of LiCdSb are calculated and the ZT value exceeding 1 at higher temperatures makes LiCdSb a promising material for high-temperature energy conversion.