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Influence of Strain...
Influence of Strain on the Band Gap of Cu2O
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- Visibile, Alberto (author)
- Universita' degli Studi di Milano,University of Milan,Universitá degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy
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- Wang, Baochang, 1986 (author)
- Chalmers tekniska högskola,Chalmers University of Technology,Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden
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- Vertova, Alberto (author)
- Universita' degli Studi di Milano,University of Milan,Universitá degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy
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- Rondinini, Sandra (author)
- Universita' degli Studi di Milano,University of Milan,Universitá degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy
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- Minguzzi, Alessandro (author)
- Universita' degli Studi di Milano,University of Milan,Universitá degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy
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- Ahlberg, Elisabet, 1952 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology,Department of Chemistry and Molecular Biology, University of Gothenburg, Kemigården 4, SE-41296 Gothenburg, Sweden
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- Busch, Michael, 1983 (author)
- Göteborgs universitet,University of Gothenburg,Department of Chemistry and Molecular Biology, University of Gothenburg, Kemigården 4, SE-41296 Gothenburg, Sweden
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(creator_code:org_t)
- 2019-05-22
- 2019
- English.
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In: Chemistry of Materials. - : American Chemical Society (ACS). - 1520-5002 .- 0897-4756. ; 31:13, s. 4787-4792
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Abstract
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- Cu2O has been considered as a candidate material for transparent conducting oxides and photocatalytic water splitting. Both applications require suitably tuned band gaps. Here we explore the influence of compressive and tensile strain on the band gap by means of density functional theory (DFT) modeling. Our results indicate that the band gap decreases under tensile strain while it increases to a maximum under moderate compressive strain and decreases again under extreme compressive strain. This peculiar behavior is rationalized through a detailed analysis of the electronic structure by means of density of states (DOS), density overlap region indicators (DORI), and crystal overlap Hamilton populations (COHP). Contrary to previous studies we do not find any indications that the band gap is determined by d10-d10 interactions. Instead, our analysis clearly shows that both the conduction and the valence band edges are determined by Cu-O antibonding states. The band gap decrease under extreme compressive strain is associated with the appearance of Cu 4sp states in the conduction band region.
Subject headings
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Annan materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Other Materials Engineering (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
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