Recently, metal halide perovskites have attracted extensive attentions owing to their
superior optoelectronic properties in various device applications, such as solar cells …

Defects determine many important properties and applications of materials, ranging from
do** in semiconductors, to conductivity in mixed ionic–electronic conductors used in …

Understanding the lattice dynamics and heat transport physics in the lead-free halide double
perovskites remains an outstanding challenge due to their lattice dynamical instability and …

The development of halide perovskite semiconductors led to various technological
breakthroughs in optoelectronics, in particular in the areas of photovoltaics and light-emitting …

We report first-principle calculations of the recently synthesized Pb-free double perovskite
Cs2PtI6, which we found to have the potential to be an excellent thermoelectric material …

Thermal conductivity, which measures the ease at which heat passes through a crystalline
solid, is controlled by the nature of the chemical bonding and periodicity in the solid. This …

Intrinsically low lattice thermal conductivity κ L in halide perovskites is of great interest for
energy conversion applications. Here, based on first-principles calculations, we …

Fundamental understanding of the correlation between chemical bonding and lattice
dynamics in intrinsically low thermal conductive crystalline solids is important to …

Thermoelectric (TE) materials with rattling model show ultralow lattice thermal conductivity
for high-efficient energy conversion between heat and electricity. In this work, by analysis of …

Fundamental understanding of the relationship between chemical bonding, lattice dynamics,
and thermal transport is not only crucial for thermoelectrics but also essential in …