Photoinduced nonequilibrium processes in nanoscale materials play key roles in
photovoltaic and photocatalytic applications. This review summarizes recent theoretical …

Solar cells and optoelectronic devices are exposed to heat that degrades performance.
Therefore, elucidating temperature-dependent charge carrier dynamics is essential for …

In recent years, significant progress has been made in the application of perovskite
materials in the field of photovoltaics. However, their stability is still affected by the presence …

Exposure to oxygen undermines stability and charge transport in metal halide perovskites,
because molecular oxygen, as well as photogenerated superoxide and peroxide, erodes the …

The severe bulk recombination and sluggish oxygen evolution reaction (OER) dynamics of
photoanodes severely restrict the application of photoelectrochemical (PEC) devices. To …

Polarons play a major role in determining the chemical properties of transition-metal oxides.
Recent experiments show that adsorbates can attract inner polarons to surface sites. These …

Using time-domain density functional theory combined with nonadiabatic (NA) molecular
dynamics, we demonstrate that composition engineering of the X-site anions has a strong …

Organic cations are believed to have little influence on the charge carrier lifetime in hybrid
organic–inorganic perovskites. Experiments defy this expectation. We consider …

Polaron-based electron transport restricts the photoelectrochemical (PEC) water splitting
efficiency of BiVO4. However, the location and dynamics of polarons are significantly …

Defects such as metal vacancies act as nonradiative recombination centers to deteriorate
the photoelectric properties of metal halide perovskites. Nonadiabatic molecular dynamics …