Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory

Pohl, Johan; Albe, Karsten

doi:10.1063/1.3456161

Cited by 83 publications

(54 citation statements)

References 40 publications

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“…This work extends analogous computational studies of other thin film PV materials [19][20][21][22] including CZTS, 23,24 and provides a solid platform for further experimental characterisation.…”

Section: Introductionmentioning

confidence: 65%

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells

Dufton

Walsh

Panchmatia

et al. 2012

Phys. Chem. Chem. Phys.

148

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As the demand for photovoltaics rapidly increases, there is a pressing need for the identification of new visible light absorbing materials for thin-film solar cells that offer similar performance to the current technologies based on CdTe and Cu(In,Ga)Se 2 . Metal sulphides are the ideal candidate materials, but their band gaps are usually too large to absorb significant fractions of visible light. However, by combining Cu + (low binding energy d 10 band) and Sb 3+ /Bi 3+ (low binding energy s 2 band), the ternary sulphides CuSbS 2 and CuBiS 2 are formed, which have been gathering recent interest for solar cell applications. Using a hybrid density functional theory approach, we calculate the structural and electronic properties of these two materials. Our results highlight the stereochemical activity of the Sb and Bi lone pair electrons, and predict that the formation of hole carriers will occur in the Cu d 10 band and hence will involve oxidation of Cu(I).

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Section: Introductionmentioning

confidence: 65%

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells

Dufton

Walsh

Panchmatia

et al. 2012

Phys. Chem. Chem. Phys.

148

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“…However, the fact that Ga stays at the back during transition from the remaining metal Cu–Ga phase to CuGaSe 2 (Figure (d) and (e)) shows that for this reaction, Se diffuses to the back of the film instead of Ga and Cu diffusing to the surface. Because Cu is known to be very mobile in CIGSe and because therefore it can be assumed that the reaction is not limited by Cu diffusion, this observation reveals that Ga has a lower mobility in CIGSe than Se. …”

Section: Discussionmentioning

confidence: 92%

Time‐resolved investigation of Cu(In,Ga)Se₂ growth and Ga gradient formation during fast selenisation of metallic precursors

Mainz

Weber

Rodríguez-Alvarez

et al. 2014

Progress in Photovoltaics

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Ga segregation at the backside of Cu(In,Ga)Se2 solar cell absorbers is a commonly observed phenomenon for a large variety of sequential fabrication processes. Here, we investigate the correlation between Se incorporation, phase formation and Ga segregation during fast selenisation of Cu–In–Ga precursor films in elemental selenium vapour. Se incorporation and phase formation are analysed by real‐time synchrotron‐based X‐ray diffraction and fluorescence analysis. Correlations between phase formation and depth distributions are gained by interrupting the process at several points and by subsequent ex situ cross‐sectional electron microscopy and Raman spectroscopy. The presented results reveal that the main share of Se incorporation takes place within a few seconds during formation of In–Se at the top part of the film, accompanied by outdiffusion of In out of a ternary Cu–In–Ga phase. Surprisingly, CuInSe2 starts to form at the surface on top of the In–Se layer, leading to an intermediate double graded Cu depth distribution. The remaining Ga‐rich metal phase at the back is finally selenised by indiffusion of Se. On the basis of a proposed growth model, we discuss possible strategies and limitations for the avoidance of Ga segregation during fast selenisation of metallic precursors. Solar cells made from samples selenised with a total annealing time of 6.5 min reached conversion efficiencies of up to 14.2 % (total area, without anti‐reflective coating). The evolution of the Cu(In,Ga)Se2 diffraction signals reveals that the minimum process time for high‐quality Cu(In,Ga)Se2 absorbers is limited by cation ordering rather than Se incorporation. Copyright © 2014 John Wiley & Sons, Ltd.

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“…However, while the properties of the chalcopyrite CuInSe 2 have received a lot of attention in the literature [10][11][12] , related materials such as AgInSe 2 13,14 and AuInSe 2 5 have received comparatively less. These and other emerging materials may also be of interest for a variety of related applications, but their properties are less well understood.…”

Section: Introductionmentioning

confidence: 99%

Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materialsAgInSe2andAuInSe2

et al. 2016

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We present a systematic assessment of the structural properties, the electronic density of states, the charge densities, and the phase stabilities of AgInSe2 and AuInSe2 using screened exchange hybrid density functional theory, and compare their properties to those of CuInSe2. For AgInSe2, hybrid density functional theory properly captures several experimentally measured properties, including the increase in the band gap and the change in the direction of the lattice distortion parameter u in comparison to CuInSe2. While the electronic properties of AuInSe2 have not yet been experimentally characterized, we predict it to be a small gap (≈ 0.15 eV) semiconductor. We also present the phase stability of AgInSe2 and AuInSe2 according to screened-exchange density functional theory, and compare the results to predictions from conventional density functional theory, results tabulated from several online materials data repositories, and experiment (when available). In comparison to conventional density functional theory, the hybrid functional predicts phase stabilities of AgInSe2 in better agreement with experiment: discrepancies in the calculated formation enthalpies are reduced by approximately a factor of three, from ≈ 0.20 eV/atom to ≈ 0.07 eV/atom, similar to the improvement observed for CuInSe2. We further predict that AuInSe2 is not a stable phase, and can only be present under non-equilibrium conditions.

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Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory

Cited by 83 publications

References 40 publications

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells

Time‐resolved investigation of Cu(In,Ga)Se₂ growth and Ga gradient formation during fast selenisation of metallic precursors

Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materialsAgInSe2andAuInSe2

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Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory

Cited by 83 publications

References 40 publications

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells

Time‐resolved investigation of Cu(In,Ga)Se2 growth and Ga gradient formation during fast selenisation of metallic precursors

Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materialsAgInSe2andAuInSe2

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Time‐resolved investigation of Cu(In,Ga)Se₂ growth and Ga gradient formation during fast selenisation of metallic precursors