Conventional computational approaches for modeling defects face difficulties when applied
to complex materials, mainly due to the vast configurational space of defects. In this …

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 …

Anharmonicity and local disorder (polymorphism) are ubiquitous in perovskite physics,
inducing various phenomena observed in scattering and spectroscopy experiments. Several …

Strong deviations in the finite temperature atomic structure of halide perovskites from their
average geometry can have profound impacts on optoelectronic and other device-relevant …

Lattice dynamics are critical to photovoltaic material performance, governing dynamic
disorder, hot-carrier cooling, charge-carrier recombination, and transport. Soft metal-halide …

Metal halide perovskites are multifunctional semiconductors with tunable structures and
properties. They are highly dynamic crystals with complex octahedral tilting patterns and …

Aliovalent substitution is a common strategy to improve the ionic conductivity of solid
electrolytes for solid-state batteries. The substitution of SbS43–by WS42–in Na2. 9Sb0 …

The soft modes associated with continuous-order phase transitions are associated with
strong anharmonicity. This leads to the overdamped limit where the phonon quasi-particle …

Perovskite solar cells (PVSCs) have drawn great attention due to their high processability
and superior photovoltaic properties. However, their further development is often hindered …

Lead halide perovskites (LHPs) have emerged as an excellent class of semiconductors for
next-generation solar cells and optoelectronic devices. Tailoring physical properties by fine …