Modeling the Interaction of Coronavirus Membrane Phospholipids with Photocatalitically Active Titanium Dioxide.

The outbreak of viral infectious diseases urges airborne droplet and surface disinfection strategies, which may rely on photocatalytic semiconductors. A lipid bilayer membrane generally encloses coronaviruses and promotes the anchoring on the semiconductor surface, where, upon photon absorption, electron-hole pairs are produced, which can react with adsorbed oxygen-containing species and lead to the formation of reactive oxygen species (ROSs). The photogenerated ROSs may support the disruptive oxidation of the lipidic membrane and pathogen death.

Electronic Properties and Carrier Trapping in Bi and Mn Co-doped CsPbCl Perovskite.

Metal halide perovskites exhibit impressive optoelectronic properties with applications in solar cells and light-emitting diodes. Co-doping the high-band gap CsPbCl perovskite with Bi and Mn enhances both material stability and luminescence, providing emission on a wide spectral range. To discuss the role of Bi and Mn dopants in tuning the CsPbCl perovskite energy levels and their involvement in carrier trapping, we report state-of-the-art hybrid density functional theory calculations, including spin-orbit coupling.