Screened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu 5Ta11O30 materials

Handle URI:
http://hdl.handle.net/10754/563228
Title:
Screened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu 5Ta11O30 materials
Authors:
Harb, Moussab ( 0000-0001-5540-9792 ) ; Masih, Dilshad ( 0000-0001-5322-9771 ) ; Takanabe, Kazuhiro ( 0000-0001-5374-9451 )
Abstract:
We present a joint theoretical and experimental investigation of the optoelectronic properties of CuVO3, CuNbO3 and Cu 5Ta11O30 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 Cu5Ta 11O30. 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. © the Partner Organisations 2014.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division; Chemical Science Program; Catalysis for Energy Conversion (CatEC)
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Physical Chemistry Chemical Physics
Issue Date:
2014
DOI:
10.1039/c4cp02497d
Type:
Article
ISSN:
14639076
Sponsors:
The research reported in this publication was supported by the King Abdullah University of Science and Technology and by KAUST core labs.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorHarb, Moussaben
dc.contributor.authorMasih, Dilshaden
dc.contributor.authorTakanabe, Kazuhiroen
dc.date.accessioned2015-08-03T11:43:39Zen
dc.date.available2015-08-03T11:43:39Zen
dc.date.issued2014en
dc.identifier.issn14639076en
dc.identifier.doi10.1039/c4cp02497den
dc.identifier.urihttp://hdl.handle.net/10754/563228en
dc.description.abstractWe present a joint theoretical and experimental investigation of the optoelectronic properties of CuVO3, CuNbO3 and Cu 5Ta11O30 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 Cu5Ta 11O30. 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. © the Partner Organisations 2014.en
dc.description.sponsorshipThe research reported in this publication was supported by the King Abdullah University of Science and Technology and by KAUST core labs.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleScreened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu 5Ta11O30 materialsen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.contributor.departmentCatalysis for Energy Conversion (CatEC)en
dc.identifier.journalPhysical Chemistry Chemical Physicsen
kaust.authorHarb, Moussaben
kaust.authorMasih, Dilshaden
kaust.authorTakanabe, Kazuhiroen
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