First-principles calculations of the lattice dynamics of CuInSe<sub>2</sub>

Łażewski, J.; Parliński, K.; Hennion, B.; Fouret, R.

doi:10.1088/0953-8984/11/48/323

Cited by 30 publications

(15 citation statements)

References 36 publications

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“…Good quality single crystals were prepared and measured under the application of selection rules [27]. Moreover, several theoretical calculations on the vibrational properties of CuInSe 2 [45][46][47] exist that are in good agreement with the results of experimental studies [17,[27][28][29][30][31][32]. CuAu-ordered CuInSe 2 has been also studied theoretically [47] and experimentally [48].…”

Section: Methodsmentioning

confidence: 53%

Structural properties of chalcopyrite thin films studied by Raman spectroscopy

Papadimitriou

Esser²,

Chen

2005

Physica Status Solidi (b)

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PACS 68.55. Jk, 78.30.Hv, 78.55.Hx This paper reviews the structural properties of ternary chalcopyrite absorbers for solar-cell device applications studied by Raman Spectroscopy. Raman mode assignment in CuGaSe 2 is reviewed according to the results of previous and present Raman and IR spectroscopic studies. The compositional dependence of Raman modes, in particular, the composition dependent frequency shift of the A 1 -mode, is suggested for the analysis of the chalcopyrite film structure. Order and disorder effects are discussed with reference to the excitation of phonon modes assigned to Cu -Au ordered phases and to defect related phases, respectively. Phase separation effects associated with the formation of secondary microcrystalline Cu x Se-or Cu x S-phases and the observation of Raman scattering from these phases are also discussed.

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Section: Methodsmentioning

confidence: 53%

Structural properties of chalcopyrite thin films studied by Raman spectroscopy

Papadimitriou

Esser²,

Chen

2005

Physica Status Solidi (b)

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“…This is supported by theoretical calculations of the A 1 CuInSe 2 dispersion curves which show a positive slope in the vicinity of the point of the Billouin zone. [5] Extended defects as dislocations, twins or grain boundaries at the nanocrystals and even point defects can determine changes in the Raman peak related to a finite correlation length of the phonons. This would lead to a blue shift of the A 1 mode, as well as to an asymmetric broadening of the peak, with an increase in the contribution at higher wavenumbers, as has been observed in CuInS 2 layers.…”

Section: Methodsmentioning

confidence: 99%

Raman scattering characterisation of electrochemical growth of CuInSe₂ nanocrystalline thin films for photovoltaic applications: Surface and in‐depth analysis

Izquierdo-Roca

Álvarez-Garcı́a

Calvo‐Barrio

et al. 2008

Surface & Interface Analysis

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A detailed Raman scattering analysis of the electrodeposition process of nanocrystalline CuInSe 2 layers for solar cell devices is reported. The correlation of the Raman spectra measured after the growth of the layers with different times has allowed investigating the chemical phases involved in the film formation process and their resulting nanocrystalline structure. The experimental data indicate the presence of elemental Se and Cu-Se binary compounds as the main secondary phases in the layers, which are directly related to the Se and Cu excess conditions used in the electrodeposition growth. These data show the existence of a high content of elemental Se at the region close to the interface of the layer with the Mo-coated glass substrate, this being likely related to a lack of incorporation of In at the initial growth stages. Nanoscopic Cu-deficient domains are also revealed by the presence of a band at the low frequency side of the main CuInSe 2 peak.

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“…Comparing the results of lattice dynamical calculations for the compounds CuInSe 2 [86,151,152], CuInS 2 [150,153], and AgGaSe 2 [149,154] it is evident that the obtained optical phonon mode frequencies depend not only on the used supercell size but also to a considerable extent on the approximations made in the theoretical model used to optimise the structure and to calculate the interatomic forces.…”

Section: First Principles Calculationsmentioning

confidence: 98%

Lattice dynamics and related properties of A^IB^III and A^IIB^IV compounds, I. Elastic constants

Neumann¹

2004

Cryst. Res. Technol.

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The present state of knowledge of the elastic properties of the ternary chalcopyrite compounds and some related materials is reviewed. Results of experimental elastic constant determinations are critically evaluated by comparing with other experimentally available material parameters that directly depend on the elastic constants. Possible reasons for existing discrepancies and obvious inconsistencies in the experimental data are discussed. The results of theoretical calculations of the elastic constants of these compounds based on different theoretical models and approaches are compared with experimental data and are assessed concerning achievable accuracy and reliability.

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First-principles calculations of the lattice dynamics of CuInSe₂

Abstract: The structure and lattice dynamics of CuInSe 2 were studied using ab initio calculations. The phonon dispersion relations and phonon density of states were calculated using the direct method. The results are in good agreement with recently obtained inelastic neutron scattering data.

Cited by 30 publications

References 36 publications

Structural properties of chalcopyrite thin films studied by Raman spectroscopy

Structural properties of chalcopyrite thin films studied by Raman spectroscopy

Raman scattering characterisation of electrochemical growth of CuInSe₂ nanocrystalline thin films for photovoltaic applications: Surface and in‐depth analysis

Lattice dynamics and related properties of A^IB^III and A^IIB^IV compounds, I. Elastic constants

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First-principles calculations of the lattice dynamics of CuInSe2

Abstract: The structure and lattice dynamics of CuInSe 2 were studied using ab initio calculations. The phonon dispersion relations and phonon density of states were calculated using the direct method. The results are in good agreement with recently obtained inelastic neutron scattering data.

Cited by 30 publications

References 36 publications

Structural properties of chalcopyrite thin films studied by Raman spectroscopy

Structural properties of chalcopyrite thin films studied by Raman spectroscopy

Raman scattering characterisation of electrochemical growth of CuInSe2 nanocrystalline thin films for photovoltaic applications: Surface and in‐depth analysis

Lattice dynamics and related properties of AIBIII and AIIBIV compounds, I. Elastic constants

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First-principles calculations of the lattice dynamics of CuInSe₂

Raman scattering characterisation of electrochemical growth of CuInSe₂ nanocrystalline thin films for photovoltaic applications: Surface and in‐depth analysis

Lattice dynamics and related properties of A^IB^III and A^IIB^IV compounds, I. Elastic constants