Structural and mechanical stability, lattice dynamics and electronic structure of the novel CrVZ (Z = S, Se, &amp; Te) half-Heusler alloys

Javed, Mehreen; Sattar, Muhammad Atif; Benkraouda, Maamar; Amrane, N.

doi:10.1016/j.mtcomm.2020.101519

Cited by 13 publications

(5 citation statements)

References 42 publications

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“…table 1) reflects the chemical stability and experimental synthesization of the studied compounds, where RuFeAs shows higher stability than RuCrAs alloy. The computed values of cohesive energy are very significant and consistent with other analogous compounds like CrVZ (Z = S, Se, & Te) (17.33 eV, 16.39 eV and 16.01 eV) [43], PdCrGe (−18.57 eV) and PdFeGe (−18.99 eV) [44] respectively. The computed bond angles and bond lengths for both the materials in the optimized structure are summarized in table 1.…”

Section: Structural and Dynamical Stabilitysupporting

confidence: 81%

Investigation of mechanical, thermodynamical, dynamical and electronic properties of RuYAs (Y = Cr and Fe) alloys

Kalita

Ram

Limbu

et al. 2021

J. Phys.: Condens. Matter

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Investigation of structural, dynamical, mechanical, electronic and thermodynamic properties of RuYAs (Y = Cr and Fe) alloys have been performed from the first principle calculations. Among the three structural phases, ‘α’ phase is found to be energetically favorable for both the RuCrAs and RuFeAs compounds. The computed cohesive energies and phonon dispersion spectra indicate the structural and dynamical stabilities of both the compounds. Mechanical stability of these compounds are studied using elastic constants. The Pugh’s ratio predicts RuFeAs to be more ductile than RuCrAs. The RuCrAs alloy, on the other hand, is found to be a stiffer, harder and highly rigid crystal with stronger bonding forces than the RuFeAs. Furthermore, the thermodynamical properties have also been estimated with respect to the temperature under different pressures using the quasi-harmonic Debye model. In order to account for the effect of the highly correlated d transition elements in the system we incorporated the GGA + U approximations. Within the GGA + U approach, the electronic structure reveals the half-metallicity for both compounds, which follows the Slater–Pauling rule. The charge density and electron localized function reflect the covalent bonding among the constituent atoms. Bader analysis reveals that the charge transfer takes place from Cr/Fe to Ru and As atoms in both approximations. Both Raman and infrared active modes have been identified in the compounds.

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Section: Structural and Dynamical Stabilitysupporting

confidence: 81%

Investigation of mechanical, thermodynamical, dynamical and electronic properties of RuYAs (Y = Cr and Fe) alloys

Kalita

Ram

Limbu

et al. 2021

J. Phys.: Condens. Matter

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“…147 To obtain HHs with higher ZT ave and η, many new HH systems have been explored through manipulating band structures combined with high-throughput calculations. [148][149][150][151] Although the calculated results are considerable, the price, non-toxicity, and doping feasibility of the selected elements have seldom been considered. Moreover, some new preparation processes have also been reported.…”

Section: Discussionmentioning

confidence: 99%

Thermoelectric properties of half-Heusler alloys

Chen,

Kang,

Min

et al. 2024

International Materials Reviews

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Half-Heusler alloys (HHs) as medium- and high-temperature thermoelectric materials have attracted increasing considerable attention, owing to their excellent mechanical properties and thermal stability. Nonetheless, the intercoupling between the Seebeck coefficient and electrical conductivity, and their high thermal conductivity limit the furthermore enhancement of their thermoelectric properties. This review systemically summarizes and analyses the various current strategies for improving thermoelectric properties, such as manipulating band structure, optimizing electron and phonon transports, and constructing high configurational entropy, etc. Moreover, the possible deficiencies of the existing electric-phonon transport mechanisms are highlighted and discussed, which aiming to provide a meaningful guide for future efforts to accelerate the development of HHs. Finally, based on current research, a new potential future for the integration of single crystal technology and high-entropy effect is introduced for HHs.

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“…Thus, a variation of the heat capacity is calculated as a function of the temperature at some fixed pressure values for the π-SnSe alloy, as shown in Figure 6a and 6a that for a fixed pressure, the C V curve grows sharply up to 300 K then the value of C V gradually raises. Afterward, at a higher temperature range, the C V curve keeps a continuing pace and tends to reach the Dulong-Petit limit, revealing that at a high-temperature range all the phonon modes get excited by the thermal energy, which is a typical behavior for all solids at a high temperature [61,62]. It can be seen from Figure 6 that at a temperature higher than 300 K, C V depends on the pressure as well as temperature and satisfy the relation C V ∝ T 3 [63].…”

Section: Thermodynamic Propertiesmentioning

confidence: 93%

“…Therefore, it is essential to examine the effects of temperature as well as pressure on TD parameters, such as the Grüneisen parameter (γ), Debye temperature (θ D ), thermal expansion coefficient (α), heat capacity (C V ), and volume. We employed the quasi-harmonic Debye model [60,61] to explore the TD properties of the π-SnSe alloy. We obtained the TD properties at some fixed pressure range of 0-40 GPa along with the temperature variation of 0-800 K.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

Sattar

Bouzieh

Benkraouda

et al. 2021

Beilstein J. Nanotechnol.

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Tin selenide (SnSe) has thermoelectric (TE) and photovoltaic (PV) applications due to its exceptional advantages, such as the remarkable figure of merit (ZT ≈ 2.6 at 923 K) and excellent optoelectronic properties. In addition, SnSe is nontoxic, inexpensive, and relatively abundant. These aspects make SnSe of great practical importance for the next generation of thermoelectric devices. Here, we report structural, optoelectronic, thermodynamic, and thermoelectric properties of the recently experimentally identified binary phase of tin monoselenide (π-SnSe) by using the density functional theory (DFT). Our DFT calculations reveal that π-SnSe features an optical bandgap of 1.41 eV and has an exceptionally large lattice constant (12.2 Å, P213). We report several thermodynamic, optical, and thermoelectric properties of this π-SnSe phase for the first time. Our finding shows that the π-SnSe alloy is exceptionally promising for the next generation of photovoltaic and thermoelectric devices at room and high temperatures.

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Structural and mechanical stability, lattice dynamics and electronic structure of the novel CrVZ (Z = S, Se, & Te) half-Heusler alloys

Cited by 13 publications

References 42 publications

Investigation of mechanical, thermodynamical, dynamical and electronic properties of RuYAs (Y = Cr and Fe) alloys

Investigation of mechanical, thermodynamical, dynamical and electronic properties of RuYAs (Y = Cr and Fe) alloys

Thermoelectric properties of half-Heusler alloys

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

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