We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH(2)and two co-catalysts, namely NiO and Ni2P, by calculating their band edge alignment with respect to the redox levels of liquid water. Fo ...
We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations. The method accounts on an equal footing for the screening ...
We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this material. W ...
