Structural, energetic and elastic properties of Cu2ZnSn(SxSe1−x)4 (x=1, 0.75, 0.5, 0.25, 0) alloys from first-principles computations

Gunaicha, Purnaansh P.; Gangam, Srikanth; Roehl, J.L.; Khare, S. V.

doi:10.1016/j.solener.2014.01.015

Cited by 37 publications

(15 citation statements)

References 32 publications

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“…[17]. From Table 1, one can note that our calculated values of the elastic constants Cij are in very good agreement compared to other data of the literature [14], [15], [16], [17].…”

Section: Elasticstiffness Constantssupporting

confidence: 86%

“…The obtained values of the elastic constants Cij of the kesterite phase of CZTS material were reported in Table 1, along other theoretical data of the literature [14], [15], [16], [17],…”

Section: Elasticstiffness Constantsmentioning

confidence: 81%

“…The number of elastic constants is reduced due to the symmetry of the crystal [15]. In the case of tetragonal systems, the number of independent elastic constants is related to the space group [21].…”

Section: Theoretical Descriptionmentioning

confidence: 99%

“…In the case of tetragonal systems, the number of independent elastic constants is related to the space group [21]. For the kesterite phase (with space group I 4 ), there are seven independent elastic constants [15], which are usually given by the following matrix [C] [21]:…”

Section: Theoretical Descriptionmentioning

confidence: 99%

“…Using first-principles calculations, Gürel et al [14] investigated the vibrational and mechanical properties of Cu2ZnSnS4 and Cu2ZnSnSe4 quaternary compounds in both kesterite and stannite structures, while Gunaicha et al [15] have studied structural, energetic and mechanical properties of Cu2ZnSn(SxSe1-x)4(x = 1, 0.75, 0.5, 0.25, 0) alloys. They found that all these alloys are mechanically stable at equilibrium.…”

Section: Introductionmentioning

confidence: 99%

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Elastic Constants of Tetragonal Cu₂ZnSnS₄Semiconductor: AB-Initio Calculation

Boutahar

Benamrani

et al. 2022

Annals of West University of Timisoara - Physics

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In this work, an ab-initio calculation is used to investigate the elastic constants and some other mechanical and thermal parameters of tetragonal Cu2ZnSnS4 (CZTS) quaternary semiconducting bulk material in Kesterite (KS) and Stannite (ST) phases. The Quantum Espresso code within the Ultra Soft pseudo potentials (USPP) and the local density approximation (LDA) approach were used in the calculation. Firstly,, studies are started with the prediction of the elastic stiffness constants Cij and the normal and shear anisotropy factors. Then some other mechanical moduli, especially the isotropic bulk modulus B, the shear modulus G, the Young modulus E, the Poisson’s ratio ν, and the Pugh’s criteria (G/B) are delivered. The analysis of the mechanical stability criteria at equilibrium shows that our elastic stiffness constants Cij of CZTS material obey all the stability conditions. Additionally, some other parameters of the CZTS semiconductor, especially: the Vickers hardness HV , the sound velocity, the Debye temperature θD and the melting temperature Tm were also calculated. The obtained values of the elastic constants Cij and other mechanical and thermal parameters agree well with experimental and other theoretical results of the literature. The Debye temperature θD of the KS phase was found at around 332.7 K, and that of the stannite phase was found equal to 329.1 K, respectively.

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“…[17]. From Table 1, one can note that our calculated values of the elastic constants Cij are in very good agreement compared to other data of the literature [14], [15], [16], [17].…”

Section: Elasticstiffness Constantssupporting

confidence: 86%

“…The obtained values of the elastic constants Cij of the kesterite phase of CZTS material were reported in Table 1, along other theoretical data of the literature [14], [15], [16], [17],…”

Section: Elasticstiffness Constantsmentioning

confidence: 81%

Section: Theoretical Descriptionmentioning

confidence: 99%

Section: Theoretical Descriptionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations