X-ray spectroscopic study of the electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>CuCrO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>

Arnold, Thomas; Payne, David J.; Bourlange, A.; Hu, Jing; Egdell, R.G.; Piper, Louis F. J.; Colakerol, L.; Masi, Anna De; Glans, Per‐Anders; Learmonth, Timothy; Smith, Kevin; Guo, Jinghua; Scanlon, David O.; Walsh, Aron; Morgan, Benjamin J.; Watson, Graeme W.

doi:10.1103/physrevb.79.075102

Cited by 97 publications

(96 citation statements)

References 50 publications

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“…As a downside, the agreement of the valence band width with experiment in sX-LDA is worse than in GGA. Arnold et al 41 have reported a value of 8.2 eV for the valence band width of CuCrO 2 , which is a considerably lower value than would be expected from the Cu-O bond length. GGA captures this value quite well, whereas sX-LDA give a width of 12 eV.…”

Section: Resultsmentioning

confidence: 84%

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO
Gillen
¹
,
Robertson
²

2011
Phys. Rev. B

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We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties compared to standard local density approximation (LDA) and generalized gradient approximation (GGA) approaches. We show that the resulting electronic band gaps compare well with experimental values and previous quasiparticle calculations and show the correct trends with respect to the atomic number of the cation (Al, Ga, In). The resulting energetic depths of Cu d and O p levels and the valence band widths are considerable improvements compared to LDA and GGA and in good agreement with available x-ray photoelectron spectroscopy (XPS) data. Lastly, we show the calculated imaginary part of the dielectric function for all four systems.

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Section: Resultsmentioning

confidence: 84%

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO
Gillen
¹
,
Robertson
²

2011
Phys. Rev. B

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“…A plane-wave basis set was used to represent the wavefunctions, with the projected augmented wave (PAW) [56,57] The GGA was applied to the exchange-correlation functional within the Perdew-BurkeErnzerhof (PBE) [58] implementation using corrections for [12,66,21].…”

Section: Methodsmentioning

confidence: 99%

Chemical bonding in copper-based transparent conducting oxides: CuMO₂(M = In, Ga, Sc)

Godinho

Morgan

Allen

et al. 2011

J. Phys.: Condens. Matter

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The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO 2 (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb interactions (GGA + U ). The bonding and valence band compositions of these materials are investigated, and the origins of changes in the valence band features between group 3 and group 13 cations are discussed. Analysis of the effective masses at the valence and conduction band edge explains the experimentally reported conductivity trends.

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“…Hosono and co-workers then exploited the design principles that emerged from this study, subsequently called "Chemical Modulation of the Valence Band" (CMVB) to show that other Cu I based oxides were also p-type TCOs, e.g. delafossite structured CuMO 2 , (M ¼ Cr, B, Sc, Y, In, Ga) [17][18][19][20][21][22][23][24] and SrCu 2 O 2 .…”

mentioning

confidence: 99%

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

et al. 2014

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The failure to develop a degenerate, wide band gap, p-type oxide material has been a stumbling block for the optoelectronics industry for decades. Mg-doped LaCuOSe has recently emerged as a very promising p-type anode layer for optoelectronic devices, displaying high conductivities and low hole injection barriers. Despite these promising results, many questions regarding the defect chemistry of this system remain unanswered, namely (i) why does this degenerate semiconductor not display a Moss-Burnstein shift?, (ii) what is the origin of conductivity in doped and un-doped samples?, and (iii) why is Mg reported to be the best dopant, despite the large cation size mismatch between Mg and La? In this article we use screened hybrid density functional theory to study both intrinsic and extrinsic defects in LaCuOSe, and identify for the first time the source of charge carriers in this system. We successfully explain why LaCuOSe does not exhibit a Moss-Burstein shift, and we identify the source of the subgap optical absorption reported in experiments. Lastly we demonstrate that Mg doping is not the most efficient mechanism for p-type doping LaCuOSe, and propose an experimental reinvestigation of this system.

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X-ray spectroscopic study of the electronic structure ofCuCrO2

Cited by 97 publications

References 50 publications

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO
Gillen
¹
,
Robertson
²

2011
Phys. Rev. B

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO
Gillen
¹
,
Robertson
²

2011
Phys. Rev. B

Chemical bonding in copper-based transparent conducting oxides: CuMO₂(M = In, Ga, Sc)

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

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X-ray spectroscopic study of the electronic structure ofCuCrO2

Cited by 97 publications

References 50 publications

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrOGillen1, Robertson2 2011Phys. Rev. B

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrOGillen1, Robertson2 2011Phys. Rev. B

Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

Contact Info

Product

Resources

About

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO
Gillen
¹
,
Robertson
²

2011
Phys. Rev. B

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO
Gillen
¹
,
Robertson
²

2011
Phys. Rev. B

Chemical bonding in copper-based transparent conducting oxides: CuMO₂(M = In, Ga, Sc)