A little-studied
p-type ternary oxide semiconductor, copper(I)
tungstate (Cu
2
WO
4
), was assessed by a combined
theoretical/experimental approach. A detailed computational study
was performed to solve the long-standing debate on the space group
of Cu
2
WO
4
, which was determined to be triclinic
P
1. Cu
2
WO
4
was synthesized by a time-efficient,
arc-melting method, and the crystalline reddish particulate product
showed broad-band absorption in the UV–visible spectral region,
thermal stability up to ∼260 °C, and cathodic photoelectrochemical
activity. Controlled thermal oxidation of copper from the Cu(I) to
Cu(II) oxidation state showed that the crystal lattice could accommodate
Cu
2+
cations up to ∼260 °C, beyond which the
compound was converted to CuO and CuWO
4
. This process was
monitored by powder X-ray diffraction and X-ray photoelectron spectroscopy.
The electronic band structure of Cu
2
WO
4
was
contrasted with that of the Cu(II) counterpart, CuWO
4
using
spin-polarized density functional theory (DFT). Finally, the compound
Cu
2
WO
4
was determined to have a high-lying (negative
potential) conduction band edge underlining its promise for driving
energetic photoredox reactions.