Composition effects on the crystal structure of CuInSe2

Merino, J. M.; Vidales, J. L. Martı́n de; Mahanty, Sourindra; Dı́az, R.; Rueda, F.; León, M.

doi:10.1063/1.363611

Cited by 62 publications

(46 citation statements)

References 32 publications

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“…Indeed, the dispersion of data for u is known to be large in CIGS compounds. 11,12 Concerning CZTS, fewer measurements can be found in literature and in most cases only a and c are reported. 13 Concerning the experimental band gaps, [14][15][16] early studies suggested a value of about 1.4-1.6 eV both for S and Se compounds.…”

Section: 8mentioning

confidence: 99%

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Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods

Botti

Kammerlander

Marques

2011

Applied Physics Letters

119

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We calculate the band structures of kesterite and stannite Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 , using a state-ofthe-art self-consistent GW approach. Our accurate quasiparticle states allow to discuss: the dependence of the gap on the anion displacement; the key-role of the non-locality of the exchange-correlation potential to obtain good structural parameters; the reliability of less expensive hybrid functional and GGA+U approaches. In particular, we show that even if the band gap is correctly reproduced by hybrid functionals, the bandedge corrections are in disagreement with self-consistent GW results, which has decisive implications for the positioning of the defect levels in the band gap.

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Section: 8mentioning

confidence: 99%

“…In particular, for CuIn(S,Se) 2 , LDA and GGA yield structural internal parameters with an error of about 5% for u. 11,12,17 Such an error leads to an underestimate by more than 50% of the band gap in a calculation at the theoretical geometry.…”

Section: 8mentioning

confidence: 99%

Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods

Botti

Kammerlander

Marques

2011

Applied Physics Letters

119

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“…[21][22][23][24][25] Under high pressure it may transform to a NaCl-type structure with higher coordination. 26 On release of the pressure, a metastable zinc blende-type structure may be produced as an intermediate phase before the stable chalcopyrite structure is restored at ambient pressure.…”

Section: Structure Identification Of the Cu 2 Se And Cis Phasesmentioning

confidence: 99%

CuInSe 2 phase formation during Cu2Se/In2Se3 interdiffusion reaction

Park

Zhang

Kim

et al. 2000

Journal of Applied Physics

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Diffusion couples based upon Cu 2 Se/In 2 Se 3 pairings have been examined in order to identify the kinetics of intermediate phase development and the associated phase equilibria. For the diffusion couples annealed at 550°C for 1.5 h, all phases included in the Cu 2 Se-In 2 Se 3 pseudobinary phase diagram section developed including the CuInSe 2 ͑CIS͒ phase. Also, the In 6 Se 7 phase formed for annealing times in excess of 1.5 h at 550°C, indicating a modification of the diffusion pathway outside the pseudobinary phase diagram section. The growth of the CIS phase formed by reactive diffusion follows parabolic kinetics (x 2 ϭkt) with the k value of 3.3ϫ10 Ϫ8 cm 2 /s. CIS phase precipitates with a dendritic morphology are also produced within the Cu 2 Se side of the diffusion couple far from the initial interface, indicating that In is the fast component during interdiffusion. Based upon electron diffraction analysis and simulation of electron diffraction patterns, the dendritic shaped CIS precipitate structure was uniquely determined to be the metastable zinc blende type rather than the stable chalcopyrite-type structure. The structure and orientation relationship between the metastable CIS phase and the Cu 2 Se matrix satisfy the conditions established for the development of a solid state dendritic morphology.

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“…The samples with a copper deficit and with a deviation from ideal Se content have been studied in [15] and [16], respectively. Offstoichiometric samples have also been studied, e.g.…”

Section: Introductionmentioning

confidence: 99%

Thermal expansion of CuInSe2 in the 11–1,073 K range: an X-ray diffraction study

et al. 2013

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Structural and elastic properties of chalcopyritetype CuInSe 2 are determined in almost full stability range of temperature from 11 to 1,073 K, by in situ X-ray diffraction, employing a synchrotron-radiation source. The studied polycrystalline sample was prepared from a stoichiometric single crystal. Phase analysis reveals the formation of a trace amount of indium oxide impurity phase at the highest temperatures studied. From the obtained smooth latticeparameter dependencies on temperature, the temperature dependencies of thermal expansion coefficients are derived. These coefficients are found to follow the trends previously reported for narrow temperature intervals. The present results provide a clear experimental evidence that the linear expansion coefficient is slightly negative below 47 K in both, a and c, directions; this temperature limit is in between the previously reported theoretical value (35 K) and the experimental ones (60 and 80 K) of such limit.

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Composition effects on the crystal structure of CuInSe2

Cited by 62 publications

References 32 publications

Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods

Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods

CuInSe 2 phase formation during Cu2Se/In2Se3 interdiffusion reaction

Thermal expansion of CuInSe2 in the 11–1,073 K range: an X-ray diffraction study

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