Methodological Issues in First-Principle Calculations of CHNHPbI Perovskite Surfaces: Quantum Confinement and Thermal Motion.

Characterization and control of surfaces and interfaces are critical for photovoltaic and photocatalytic applications. In this work, we propose CHNHPbI (MAPI) perovskite slab models whose energy levels, free of quantum confinement, explicitly consider the spin-orbit coupling and thermal motion. We detail methodological tools based on the density functional theory that allow achieving these models at an affordable computational cost, and analytical corrections are proposed to correct these effects in other systems.

Reduction of Gold (III) and Tellurium (IV) by MF01 Results in Nanostructure Formation Both in Aerobic and Anaerobic Conditions.

Microorganism survival in the presence of toxic substances such as metal(loid)s lies chiefly on their ability to resist (or tolerate) such elements through specific resistance mechanisms. Among them, toxicant reduction has attracted the attention of researchers because metal(loid)-reducing bacteria are being used to recover and/or decontaminate polluted sites. Particularly, our interest is to analyze the toxicity of gold and tellurium compounds for the environmental microorganism MF01 and also to explore the generation of nanostructures to be used in future biotechnological processes.