-
Article
Open AccessPushing thermal conductivity to its lower limit in crystals with simple structures
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 extremely low thermal conductivity o...
-
Article
Open AccessMechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations
Water adsorption and dissociation processes on pristine low-index TiO2 interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct thr...
-
Article
Open AccessSoft-mode dynamics in the ferroelectric phase transition of GeTe
GeTe that exhibits a strong anharmonicity and a ferroelectric phase transition between the rhombohedral and cubic structures has emerged as one of the leading thermoelectric materials. Herein, combining molecu...
-
Article
Open AccessLeveraging bipolar effect to enhance transverse thermoelectricity in semimetal Mg2Pb for cryogenic heat pum**
Toward high-performance thermoelectric energy conversion, the electrons and holes must work jointly like two wheels of a cart: if not longitudinally, then transversely. The bipolar effect — the main performanc...