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Issue 34, 2014
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Screened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu5Ta11O30 materials

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Abstract

We present a joint theoretical and experimental investigation of the optoelectronic properties of CuVO3, CuNbO3 and Cu5Ta11O30 materials for potential photocatalytic and solar cell applications. In addition to the experimental results obtained by powder X-ray diffraction and UV-Vis spectroscopy of the materials synthesized under flowing N2 gas at atmospheric pressure via solid-state reactions, the electronic structure and the UV-Vis optical absorption coefficient of these compounds are predicted with high accuracy using advanced first-principles quantum methods based on DFT (including the perturbation theory approach DFPT) within the screened coulomb hybrid HSE06 exchange–correlation formalism. The calculated density of states are found to be in agreement with the UV-Vis diffuse reflectance spectra, predicting a small indirect band gap of 1.4 eV for CuVO3, a direct band gap of 2.6 eV for CuNbO3, and an indirect (direct) band gap of 2.1 (2.6) eV for Cu5Ta11O30. It is confirmed that the Cu(I)-based multi-metal oxides possess a strong contribution of filled Cu(I) states in the valence band and of empty d0 metal states in the conduction band. Interestingly, CuVO3 with its predicted small indirect band gap of 1.4 eV shows the highest absorption coefficient in the visible range with a broad absorption edge extending to 886 nm. This novel result offers a great opportunity for this material to be an excellent candidate for solar cell applications.

Graphical abstract: Screened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu5Ta11O30 materials

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Publication details

The article was received on 06 Jun 2014, accepted on 15 Jul 2014 and first published on 16 Jul 2014


Article type: Paper
DOI: 10.1039/C4CP02497D
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 18198-18204
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    Screened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu5Ta11O30 materials

    M. Harb, D. Masih and K. Takanabe, Phys. Chem. Chem. Phys., 2014, 16, 18198
    DOI: 10.1039/C4CP02497D

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