Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 13, Issue 28, Pages 32865-32875Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.1c03928
Keywords
ternary copper oxide; copper tungstate; arc synthesis; p-type semiconductor; photoelectrochemistry; solar fuels; crystal structure; density functional theory
Funding
- National Council for Scientific and Technological Development (CNPq)
- Unicamp Fund for Support to Teaching, Research and Outreach Activities (FAEPEX Unicamp/Cardiff Mobility program)
- CAPESPrInt Program [88881.310535/2018-01]
- FAPESP (the Sao Paulo Research Foundation) [2017/119865]
- Shell
- ANP (Brazil's National Oil, Natural Gas and Biofuels Agency)
- FAPESP [2019/11353-8]
- EPSRC [EP/N009533/1]
- University of Manchester
- Queen's University Belfast
- Cardiff University
- University College London
- University of Manchester research portal
- NWO ECHO [712.018.005]
- SURF Cooperative
- EPSRC [EP/N009533/1] Funding Source: UKRI
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Copper(I) tungstate, a rarely studied p-type ternary oxide semiconductor, was found to have promise in driving energetic photoredox reactions due to its high-lying conduction band edge, thermal stability, and broad-band absorption characteristics. Experimental and theoretical approaches were used to determine its space group, synthesis method, and electronic band structure.
A little-studied p-type ternary oxide semiconductor, copper(I) tungstate (Cu2WO4), 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 Cu2WO4, which was determined to be triclinic P1. Cu2WO4 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 similar to 260 degrees 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 Cu2+ cations up to similar to 260 degrees C, beyond which the compound was converted to CuO and CuWO4. This process was monitored by powder X-ray diffraction and X-ray photoelectron spectroscopy. The electronic band structure of Cu2WO4 was contrasted with that of the Cu(II) counterpart, CuWO4 using spin-polarized density functional theory (DFT). Finally, the compound Cu2WO4 was determined to have a high-lying (negative potential) conduction band edge underlining its promise for driving energetic photoredox reactions.
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