Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method

Bennoui, S.; Djaballah, Y.; Vassiliev, V.P.; Belgacem‐Bouzida, A.

doi:10.1007/s11669-022-00947-8

Cited by 2 publications

(2 citation statements)

References 52 publications

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“…The Er 2 Te 3 unit cell selected for this study comprises 80 atoms. Its lattice parameters are a = 8.66 Å, b = 12.21 Å and c = 25.93 Å, which closely match the results of DFT calculations ( a = 8.57 Å, b = 12.03 Å and c = 24.91 Å) reported in the literature [41], as well as experimental findings ( a = 8.58 Å, b = 12.13 Å and c = 25.73 Å) [42]. This consistency validates the stability of the initial Er 2 Te 3 cell structure, forming the basis for subsequent strain calculations.…”

Section: Resultssupporting

confidence: 86%

“…The relaxation time (τ) calculations were performed based on the deformation potential (DP) theory [40]. b = 12.03 Å and c = 24.91 Å) reported in the literature [41], as well as experimental findings (a = 8.58 Å, b = 12.13 Å and c = 25.73 Å) [42]. This consistency validates the stability of the initial Er 2 Te 3 cell structure, forming the basis for subsequent strain calculations.…”

Section: Computational Detailsmentioning

confidence: 99%

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Modulating the thermoelectric transport properties of the novel material Er₂Te₃ via strain

Xia,

Yang,

Zhou

et al. 2023

Int J of Quantum Chemistry

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The rare‐earth chalcogenide Er2Te3, characterized by its low lattice thermal conductivity, represents a highly promising and innovative thermoelectric material. However, there have been limited studies exploring its thermoelectric properties in depth. Additionally, it has been discovered that strain engineering is an effective method for enhancing thermoelectric properties, a technique successfully applied to relevant materials. In this study, we employed a first‐principles approach in conjunction with the semi‐classical Boltzmann transport theory to investigate the thermoelectric properties of Er2Te3 materials under −4% to 4% strain. The results indicate that applying compressive strain modulates thermoelectric properties more effectively than tensile strain for Er2Te3. Under strain modulation, the maximum power factor for both p‐type and n‐type Er2Te3 increases significantly, from 0.9 to 2.5 mW m−1 K−2 and from 14 to 18 mW m−1 K−2 at 300 K, respectively. Moreover, the figure of merit (ZT) for p‐type and n‐type Er2Te3 improves notably, from 0.15 to 0.25 and from 1.15 to 1.35, respectively, under −4% strain. Consequently, the thermoelectric properties of Er2Te3 materials can be significantly enhanced through strain application, with n‐type Er2Te3 demonstrating substantial potential as a thermoelectric material.

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Section: Resultssupporting

confidence: 86%

Section: Computational Detailsmentioning

confidence: 99%

Modulating the thermoelectric transport properties of the novel material Er₂Te₃ via strain

Xia,

Yang,

Zhou

et al. 2023

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

Synergistic regulation of sulfur-group elements doping and strain on the thermoelectric performance of innovative material Er2Te3

Xia,

Yang,

Zhou

et al. 2024

Journal of Alloys and Compounds

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Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method

Cited by 2 publications

References 52 publications

Modulating the thermoelectric transport properties of the novel material Er₂Te₃ via strain

Modulating the thermoelectric transport properties of the novel material Er₂Te₃ via strain

Synergistic regulation of sulfur-group elements doping and strain on the thermoelectric performance of innovative material Er2Te3

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Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method

Cited by 2 publications

References 52 publications

Modulating the thermoelectric transport properties of the novel material Er2Te3 via strain

Modulating the thermoelectric transport properties of the novel material Er2Te3 via strain

Synergistic regulation of sulfur-group elements doping and strain on the thermoelectric performance of innovative material Er2Te3

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Product

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Modulating the thermoelectric transport properties of the novel material Er₂Te₃ via strain

Modulating the thermoelectric transport properties of the novel material Er₂Te₃ via strain