n-Type bismuth vanadate has been identified as one of the most promising photoanodes for use in a water-splitting photoelectrochemical cell. The major limitation of BiVO4 is its relatively wide bandgap (∼2.5 eV), which fundamentally limits its solar-to-hydrogen conversion efficiency.
View Article and Find Full Text PDFThe design of optimal interfaces between photoelectrodes and catalysts is a key challenge in building photoelectrochemical cells to split water. Iridium dioxide (IrO2) is an efficient catalyst for oxygen evolution, stable in acidic conditions, and hence a good candidate to be interfaced with photoanodes. Using first-principles quantum mechanical calculations, we investigated the structural and electronic properties of tungsten trioxide (WO3) surfaces interfaced with an IrO2 thin film.
View Article and Find Full Text PDFWe report the first ab initio simulations of the Raman spectra of liquid water, obtained by combining first principles molecular dynamics and density functional perturbation theory. Our computed spectra are in good agreement with experiments, especially in the low frequency region. We also describe a systematic strategy to analyze the Raman intensities, which is of general applicability to molecular solids and liquids, and it is based on maximally localized Wannier functions and effective molecular polarizabilities.
View Article and Find Full Text PDFWe describe stable intercalation compounds of the composition xN(2)·WO(3) (x = 0.034-0.039), formed by trapping N(2) in WO(3).
View Article and Find Full Text PDFRoom-temperature thermoelectric properties of n-type crystalline Si with periodically arranged nanometer-sized pores are computed using a combination of classical molecular dynamics for lattice thermal conductivity and ab initio density functional theory for electrical conductivity, Seebeck coefficient, and electronic contribution to the thermal conductivity. The electrical conductivity is found to decrease by a factor of 2-4, depending on doping levels, compared to that of bulk due to confinement. The Seebeck coefficient S yields a 2-fold increase for carrier concentrations less than 2 x 10(19) cm(-3), above which S remains closer to the bulk value.
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