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

Point defects are a universal feature of crystals. Their identification is addressed by
combining experimental measurements with theoretical models. The standard modelling …

Ion migration, hole trap**, and electron–hole recombination are common processes in
metal halide perovskites. We demonstrate using ab initio non-adiabatic molecular dynamics …

Halide perovskites intrinsically contain a large amount of point defects. The interaction of
these defects with photocarriers, photons, and lattice distortion remains a complex and …

Graphitic carbon nitride (gC 3 N 4), a metal-free and visible light responsive photocatalyst,
has garnered much attention due to its wide range of applications. In order to elucidate the …

Perovskite solar cells (PSCs) are an evolving photovoltaic field with the potential to disrupt
the established silicon solar cell market. However, the presence of many transport barriers …

In halide perovskites, photocarriers can have strong polaronic interactions with point defects.
For iodide-deficient MAPbI3, we found that the Fermi level can shift significantly by 0.6–0.7 …

Nonradiative electron–hole recombination constitutes a major route for charge and energy
losses in copper zinc tin sulfide (CZTS) solar cells. Using a combination of nonadiabatic …

Inorganic mixed-halogen perovskites exhibit excellent photovoltaic properties and stability;
yet, their photoelectric conversion efficiency is limited by inherent surface defects. In this …

Migration of point defects can result in various performance instabilities in organometal
halide perovskite devices. In particular, the segregation of charged defects can influence the …