This review highlights recent advances in machine learning (ML)‐assisted design of energy
materials. Initially, ML algorithms were successfully applied to screen materials databases …

Reducing lattice thermal conductivity through external modulation techniques such as defect
engineering may potentially interfere with electronic transport. Materials with intrinsically low …

Solid electrolytes and solid-state batteries have gathered attention in recent years as a
potential alternative to state-of-the-art lithium-ion batteries, given the promised increased …

Understanding the origin of ultralow lattice thermal conductivity κL of halide perovskites is of
great significance in the energy conversion field. The soft phonon modes and the large …

Advances in machine learning have led to the development of foundation models for
atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces …

Abstract A two-dimensional (2D) material with high thermoelectric (TE) performance is of
great interest for the energy conversion device. In this study, by using first-principles …

Chalcogenide perovskites provide a promising avenue for nontoxic, stable thermoelectric
materials. Here, the thermal transport and thermoelectric properties of BaZrS3 as a typical …

Alloys based on lanthanum phosphate (La PO 4) are often employed as thermal barrier
coatings, due to their low thermal conductivity and structural stability over a wide …

The low-temperature properties of guest-host crystals, such as clathrates and skutterudites,
offer a rich playground for discovering novel physical phenomena and developing new …

Materials with low thermal conductivity usually have complex crystal structures. Herein we
experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an …