<i>Ab initio</i>volume-dependent elastic and lattice dynamical properties of chalcopyrite CuAlSe<sub>2</sub>

Gürel, Tanju; Eryiğit, Resul

doi:10.1088/0953-8984/18/4/025

Cited by 10 publications

(4 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Elastic constants c ij of a crystal enable us to evaluate such important characteristics as linear compressibilities χ a , χ c along a-and c-axis, and volume compressibility χ [23]: The calculated values of elastic constants, compressibilities and bulk moduli B = 1/χ are given in [24,25], these constants in the crystals studied do not exceed 50 GPa (Table 5). It is interesting that the c 44 constants alone for AgGaSe 2 and LAT, LGT are close enough.…”

Section: Elastic Constants and Bulk Modulimentioning

confidence: 99%

Lattice dynamics of chalcopyrite semiconductors LiAlTe₂, LiGaTe₂ and LiInTe₂

Kosobutsky

Basalaev

Поплавной

2009

Physica Status Solidi (b)

View full text Add to dashboard Cite

Within density functional perturbation theory using norm‐conserving pseudopotentials and a plane‐wave basis set calculations of phonon dispersion relations and densities of states of LiAlTe2, LiGaTe2 and LiInTe2 compounds being crystallized into the tetragonal chalcopyrite structure have been performed. Theoretical values of phonon mode frequencies in LiGaTe2 and LiInTe2 are in good agreement with the experimental data available for these crystals obtained by the methods of Raman and infrared spectroscopies. The similarity of the physical and chemical properties of the crystals concerned manifests itself in the similarity of their phonon spectra that are especially close to each other in low‐ and high‐frequency ranges. Phonon modes of the upper phonon band are predominantly caused by the lithium sublattice vibrations and have an upper bound of 350–370 cm–1. In a mid‐frequency range a significant downshift of the vibrational frequencies is observed on going from LiAlTe2 to LiGaTe2 and LiInTe2 that is a consequence of the third group cation mass reduction. From calculated electron density maps it follows that Li‐containing chalcopyrites are characterized by a less pronounced bond between the first group cation and anion as compared with the Cu‐ and Ag‐based analogs due to the absence of pd‐hybridization. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

show abstract

Section: Elastic Constants and Bulk Modulimentioning

confidence: 99%

Lattice dynamics of chalcopyrite semiconductors LiAlTe₂, LiGaTe₂ and LiInTe₂

Kosobutsky

Basalaev

Поплавной

2009

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

“…The calculated elastic constants reported in table 2 satisfy all these conditions. To put our results into perspective, let us compare the calculated elastic constants of Cu 2 ZnSnSe 4 with similar calculations for chalcopyrites of the type Cu(Al,Ga,In)Se 2[34,35]. In these compounds c 11 and c 33 are stiffer than CZTSe, falling within 96.8-112.2 GPa and 97.0-113 GPa, respectively.…”

mentioning

confidence: 97%

Elastic and optical properties of Cu₂ZnSn(Se_xS_{1 −x})₄alloys: density functional calculations

Camps

Coutinho

Mir

et al. 2012

Semicond. Sci. Technol.

View full text Add to dashboard Cite

Cu 2 ZnSn(S 1−x Se x ) 4 (CZT(S, Se)) is emerging as a very credible alternative to CuIn 1−x Ga x Se 2 (CIGS) as the absorber layer for thin film solar cells. The former compound has the important advantage of using abundant Zn and Sn instead of the expensive In and Ga. A better understanding of the properties of CZT(S, Se) is being sought through experimental and theoretical means. Thus far, however, very little is known about the fundamental properties of the CZT(S, Se) alloys. In this work, theoretical studies on the structural, elastic, electronic and optical properties of CZT(S, Se) alloys through first-principles calculations are reported. We use a density functional code (AIMPRO), along with the Padé parametrization for the local density approximation to the exchange correlation potential. For the alloying calculations we employed 64 atom supercells (approximately cubic) with a 2 × 2 × 2 k-point sampling set. These supercells possess a total of 32 chalcogen species and the CZTSe x S 1−x alloys are described by using the ordered alloy approximation. Accordingly, to create a perfectly diluted alloying host, the species type of the 32 chalcogen sites is selected randomly with uniform probability x and 1 − x for Se and S, respectively. Properties of alloys (structural, elastic, electronic and optical) are obtained by averaging the results of ten supercell configurations generated for each composition. For each configuration, lattice vectors and atomic positions were allowed to relax (although enforcing the tetragonal lattice type) and the Murnaghan equation of state was fitted to the total energy data. The results presented here permit a better understanding of the properties of the CZT(S, Se) alloys which in turn result in the design of more efficient solar cells.

show abstract

“…As one can see from the data presented in table 5, both crystals have quite high elastic constants and bulk moduli in comparison with their structural analogues from A I B III X VI 2 and A II B IV X V 2 groups [22,23]. Moreover, there are large differences between the constants c 11 and c 33 , c 44 and c 66 , c 12 and c 13 , respectively, whereas in many ternary compounds with chalcopyrite or related structures the pseudocubic elastic behaviour is observed [9,22,23]. Obviously, the strong anisotropy of the elastic constants exhibited by LiPN 2 and NaPN 2 is a consequence of the above-discussed difference in the interatomic bond strengths.…”

Section: Elastic Propertiesmentioning

confidence: 91%

“…The results of such investigations are highly reliable and have predictive power. For example, successful first-principles studies of the lattice dynamics properties of Cu-and Ag-based A I B III X VI 2 crystals can be found in [6][7][8][9], while [10] presents phonon spectra and density-ofstates calculations for three Li-containing LiMTe 2 (M = Al, Ga, In) compounds. It is worth noting that, on the whole, the lattice dynamics investigations of chalcopyrite crystals, both in coverage of the considered compounds and amount of obtained data, are still rather fragmentary.…”

Section: Introductionmentioning

confidence: 99%

Lattice dynamics and elastic properties of LiPN₂and NaPN₂

Kosobutsky¹

2009

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

Density functional theory calculations using the ultrasoft pseudopotentials and local density approximation have been carried out to investigate the phonon spectra and elastic properties of LiPN(2) and NaPN(2) crystals with chalcopyrite structure. As follows from the results obtained, phonon spectra of LiPN(2) and NaPN(2) consist of three bands and have a high-frequency boundary at ∼1200 cm(-1). Phonon modes of the upper half of the spectrum involve mainly nitrogen atom vibrations, whereas low-frequency modes have a predominant contribution from the lithium or sodium atoms and the contribution of phosphorus is almost uniformly distributed over the entire range of allowed frequencies. The calculations performed show that the dynamical and elastic behaviour of the compounds under study is determined by the strong covalent bond between P and N atoms and the substantially weaker interaction of the alkali metal and N atoms.

show abstract

Ab initiovolume-dependent elastic and lattice dynamical properties of chalcopyrite CuAlSe₂

Cited by 10 publications

References 55 publications

Lattice dynamics of chalcopyrite semiconductors LiAlTe₂, LiGaTe₂ and LiInTe₂

Lattice dynamics of chalcopyrite semiconductors LiAlTe₂, LiGaTe₂ and LiInTe₂

Elastic and optical properties of Cu₂ZnSn(Se_xS_{1 −x})₄alloys: density functional calculations

Lattice dynamics and elastic properties of LiPN₂and NaPN₂

Contact Info

Product

Resources

About

Ab initiovolume-dependent elastic and lattice dynamical properties of chalcopyrite CuAlSe2

Cited by 10 publications

References 55 publications

Lattice dynamics of chalcopyrite semiconductors LiAlTe2, LiGaTe2 and LiInTe2

Lattice dynamics of chalcopyrite semiconductors LiAlTe2, LiGaTe2 and LiInTe2

Elastic and optical properties of Cu2ZnSn(SexS1 −x)4alloys: density functional calculations

Lattice dynamics and elastic properties of LiPN2and NaPN2

Contact Info

Product

Resources

About

Ab initiovolume-dependent elastic and lattice dynamical properties of chalcopyrite CuAlSe₂

Lattice dynamics of chalcopyrite semiconductors LiAlTe₂, LiGaTe₂ and LiInTe₂

Lattice dynamics of chalcopyrite semiconductors LiAlTe₂, LiGaTe₂ and LiInTe₂

Elastic and optical properties of Cu₂ZnSn(Se_xS_{1 −x})₄alloys: density functional calculations

Lattice dynamics and elastic properties of LiPN₂and NaPN₂