DFT

In contrast to the conventional view that surface-trapped holes in CdS and CdSe nanoparticles are static and immobile, recent experimental and theoretical work has shown that these holes are dynamic and undergo diffusion along the surfaces of these

Solids composed of iron and sulfur are earth abundant and nontoxic, and can exhibit interesting and technologically important optical, electronic, and magnetic phenomena. However, the iron-sulfur (Fe-S) phase diagram is congested in regions of