Spatial separation of electrons and holes is critical for improving their photocatalytic performance, which is ascribed to the suppressed photoinduced carriers’ recombination among facets. In this ...

The projector augmented-wave pseudopotential was employed to simulate the interactions between ions and valence electrons. Perdew–Burke–Ernzerhof function within the generalized gradient approximation ...

The 18-electron ternary intermetallic systems TiNiSn and TiCoSb are promising for applications as high-temperature thermoelectrics and comprise earth-abundant, and relatively nontoxic elements.