Elastic properties of CdTe1–xSex(x = 1/16) solid solution: First principles study

Ільчук, Г. А.; Korbutyak, D. V.; Kashuba, A. I.; Andriyevsky, B.; Kupchak, I. M.; Petrus, R. Yu.; Semkiv, І. V.

doi:10.15407/spqeo23.04.355

Cited by 3 publications

(1 citation statement)

References 38 publications

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“…According to the phase diagram [13], the CTS compounds at intermediate x are crystallized in either cubic (at the tellurium contents x  0.4) or wurtzite (at x  0.7) structures, while the concentration interval 0.4  x  0.7 corresponds to a break of structural homogeneity. Some information on the structure and fundamental properties of the CdSe-CdTe system has already been reported in the experimental and theoretical works [13][14][15][16][17][18][19][20]. In particular, crystalline [13,15,16,19] and band [14][15][16][17][18][19] structures, as well as optical [13,[17][18][19] and elastic characteristics [15,16,20] have been explored.…”

Section: Introductionmentioning

confidence: 99%

Electronic band structure of cubic solid-state CdTe_1�xSe_x solutions

Ільчук¹,

Andriyevsky²,

Kushnir³

et al. 2021

Ukr. J. Phys. Opt.

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We report on the electronic band structure of solid-state solutions CdTe 1-x Se x (CTS, 0 < x ≤ 5/16) calculated in the framework of density functional theory. The structure of CTS is calculated following from the 'parent' binary compound CdTe, which is crystallized in a cubic phase. The bandgap of CTS is found to be of a direct type for all of the solid-state solutions under test. A decrease in the bandgap E g is found with increasing selenium content x. The E g (x) dependence reveals some deviations from a simple linear function. The free-carrier concentration increases with increasing selenium content. It is shown that interaction among the atoms of host matrix (CdTe) and substitution selenium atoms causes splitting of the valence bands into heavy-hole and light-hole subbands and spin-orbit splitting, while the conduction bands remain unaffected. The dependence of refractive index on the selenium content is obtained.

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Section: Introductionmentioning

confidence: 99%

Electronic band structure of cubic solid-state CdTe_1�xSe_x solutions

Ільчук¹,

Andriyevsky²,

Kushnir³

et al. 2021

Ukr. J. Phys. Opt.

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Growth and crystal structure of CdTe1−xSex (x ≥ 0.75) thin films prepared by the method of high-frequency magnetron sputtering

Kashuba,

Andriyevsky

2024

Low Temperature Physics

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CdTe1–xSex (x = 0.75 and 0.95) thin films were deposited on quartz substrate by the method of high-frequency magnetron sputtering. The chemical composition analysis and crystal structure refinement was examined with using X-ray fluorescence spectroscopy and X-ray diffraction data. CdTe1–xSex thin films crystallizes in hexagonal structure [structure type—ZnO, space group P63mc (No. 186)]. Unit cell parameters decrease with increasing Se content in CdTe1–xSex thin films. The value of the optical band gap for CdTe0.25Se0.75 and CdTe0.05Se0.95 was estimating using the Tauc plot and from the maximum position of the first derivative of the transmittance dT/dλ.

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Ab initio studies of elastic properties of the cubic solid-state CdTe_1−xSe_xsolutions

Kashuba¹

2023

J. Phys. Stud.

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Elastic properties of the solid-state CdTe1−xSex (x = 0 − 0.5, with ∆x = 0.125) solutions within the framework of density functional theory calculations were investigated. The structures of the CdTe1−xSex samples are obtained by the substitution of tellurium with selenium atoms in cubic CdTe. Young's modulus, shear modulus, bulk modulus, and the Poisson ratio of CdTe1−xSex crystals were calculated from the rst principles. The dependences of the elastic properties of the CdTe1−xSex solid solution on the content index x within the interval 0 ≤ x ≤ 0.5 are analyzed. According to the Frantsevich rule and the value of the Poisson ratio, the materials have been classied as ductile. The Zener anisotropy factor and the Kleimann parameter are calculated on the basis of the elastic constants Cij . Also, the concentration dependence of longitudinal elastic wave velocity, transverse elastic wave velocity, and average sound velocity, are calculated. Based on the average sound velocity the concentration behavior of the Debye temperature was calculated. The correlation analysis shows a good agreement between the calculation results (elastic modulus and Debye temperature) and known experimental data.

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Elastic properties of CdTe1–xSex(x = 1/16) solid solution: First principles study

Cited by 3 publications

References 38 publications

Electronic band structure of cubic solid-state CdTe_1�xSe_x solutions

Electronic band structure of cubic solid-state CdTe_1�xSe_x solutions

Growth and crystal structure of CdTe1−xSex (x ≥ 0.75) thin films prepared by the method of high-frequency magnetron sputtering

Ab initio studies of elastic properties of the cubic solid-state CdTe_1−xSe_xsolutions

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Elastic properties of CdTe1–xSex(x = 1/16) solid solution: First principles study

Cited by 3 publications

References 38 publications

Electronic band structure of cubic solid-state CdTe1�xSex solutions

Electronic band structure of cubic solid-state CdTe1�xSex solutions

Growth and crystal structure of CdTe1−xSex (x ≥ 0.75) thin films prepared by the method of high-frequency magnetron sputtering

Ab initio studies of elastic properties of the cubic solid-state CdTe1−xSexsolutions

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Product

Resources

About

Electronic band structure of cubic solid-state CdTe_1�xSe_x solutions

Electronic band structure of cubic solid-state CdTe_1�xSe_x solutions

Ab initio studies of elastic properties of the cubic solid-state CdTe_1−xSe_xsolutions