Investigation of the thermoelectric properties of Lithium-Aluminium-Silicide (LiAlSi) compound from first-principles calculations

Jolayemi, O. R.; Adetunji, B.I.; Osafile, O. E.; Adebayo, G.A.

doi:10.1016/j.cocom.2021.e00551

Cited by 12 publications

(11 citation statements)

References 51 publications

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“…As shown in Table S3, it is clear m d * is enhanced by heavy Si doping, which contributes dominantly to the reduced mobility and enhanced Seebeck coefficient. The enhancement of m d * might be related to the heavy band in the vicinity of the Fermi level of LiAlSi as reported in the literature . As the result of the improvement on carrier concentrations and m d * , the averaged power factor from 300 to 673 K (Figure S7) was enhanced from 1.5 to 2.6 mW·m –1 ·K –1 for samples with the Si contents of x = 0 and x = 0.10, respectively.…”

Section: Resultssupporting

confidence: 67%

“…The enhancement of m d * might be related to the heavy band in the vicinity of the Fermi level of LiAlSi as reported in the literature. 28 As the result of the improvement on carrier concentrations and m d *, the averaged power factor from 300 to 673 K (Figure S7) was enhanced from 1.5 to 2.6 mW•m −1 •K −1 for samples with the Si contents of x = 0 and x = 0.10, respectively. The thermal conductivity of LiAlSi x Ge 1−x (x = 0, 0.03, 0.05, 0.10, and 0.15) obviously decreases with the increasing Si doping contents, as shown in Figure 5c.…”

Section: Introductionmentioning

confidence: 96%

“…Alam et al presented a high-throughput ab initio study on 8-VEC HH alloys, suggesting that AgPMg and LiAlGe could be promising candidates for thermoelectric applications. , In 2018, Shah et al theoretically predicted a figure of merit ( zT ) of 0.1 for LiAlGe at 400 K, which was obviously higher than that of other 8-VEC HH compounds . In 2021, Jolayemi et al performed the first-principles calculation on LiAlSi, which implied that this material had a narrow band gap of 0.48 eV and corresponded to a high Seebeck coefficient of 325 μV·K –1 at 100 K …”

Section: Introductionmentioning

confidence: 99%

“…25,26 In 2018, Shah et al theoretically predicted a figure of merit (zT) of 0.1 for LiAlGe at 400 K, which was obviously higher than that of other 8-VEC HH compounds. 27 In 2021, Jolayemi et al performed the first-principles calculation on LiAlSi, which implied that this material had a narrow band gap of 0.48 eV and corresponded to a high Seebeck coefficient of 325 μV•K −1 at 100 K. 28 The above results indicated an obvious ambiguity involving the evaluation of the thermoelectric 8-VEC HH compounds, especially for LiAlGe, which thus prompted us to revisit this system. In consideration of the difficulties in homogenizing Li and Si/Ge reactants by arc-melting based on previous syntheses, here, materials LiAlTt (Tt = Si, Ge) were prepared by using a different technique, 29 which had the reactants enclosed in tantalum tubes and the container heated rapidly to a high temperature to fulfill the reactions just in a few minutes.…”

Section: Introductionmentioning

confidence: 99%

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LiAlTt (Tt = Si, Ge): Experimental and Theoretical Reinvestigation on the Thermoelectric Properties of 8-Valence-Electron Half-Heusler Compounds

Xiong

Fang

Liu

et al. 2022

ACS Appl. Energy Mater.

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Half-Heusler (HH) compounds with the valence electron count (VEC) of 18 have long been considered as excellent thermoelectric materials; however, for the 8-VEC analogues, few studies were carried out in the literature. In this work, two 8-VEC HH compounds, LiAlSi and LiAlGe, were reinvestigated as potential thermoelectric materials. The results indicated that both LiAlSi and LiAlGe possessed a high Seebeck coefficient near ambient temperature. Besides, LiAlSi is n-typed, which corresponds to a negative Seebeck coefficient of −260 μV·K–1 at 423 K, whereas for LiAlGe, p-type carriers were suggested with the Seebeck coefficient reaching 215 μV·K–1 at 473 K. Different from previous experiments, LiAlGe features a high thermal conductivity similar to LiAlSi, which primarily arises from the vibration of tetrel atoms according to the phonon structure calculations. Based on this understanding, the thermoelectric properties of such 8-VEC HH compounds were successfully optimized by configuring the solid solutions of LiAlSi x Ge1–x . As a result, a figure of merit of 0.43 was achieved in the material LiAlSi0.15Ge0.85 at 673 K, about 4 times higher than that of previous results for LiAlGe. This work indicates that the 8-VEC HH compounds are also very promising for thermoelectric consideration if the thermal conductivity can be significantly reduced.

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Section: Resultssupporting

confidence: 67%

Section: Introductionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

LiAlTt (Tt = Si, Ge): Experimental and Theoretical Reinvestigation on the Thermoelectric Properties of 8-Valence-Electron Half-Heusler Compounds

Xiong

Fang

Liu

et al. 2022

ACS Appl. Energy Mater.

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“…Yahagi et al (1975) experimentally investigated lattice parameters and structure of LiAlIn and LiAl1-xInx alloys. Jolayemi et al (2021) determined the thermoelectric properties of LiAlSi crystal using Boltzmann transport theory and DFT. Dogan & Gulebaglan (2021b) examined and compared the electronic and dynamic properties of Li2AlIn and Li2AlGa materials in the Heusler structure.…”

Section: Introductionmentioning

confidence: 99%

Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

AYDIN

Doğan

2022

Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Structural, electronic, elastic and dynamic properties of Li2TlIn were studied for the ground state (i. e. P = 0 kbar) and under pressure value of 4.53 kbar, using Density Functional Theory (DFT). The electronic band and density of states (DOS) calculations reveal that Li2TlIn crystal is in a metallic structure. Focusing on the elastic properties has shown that this compound is a ductile and mechanically stable material for both ground state and under pressure of 4.53 kbar. In addition, the phonon dispersion curve and the phonon DOS were obtained by density functional perturbation theory. Li2TlIn has negative frequency values both in the phonon distribution curve and phonon DOS graphs which indicate that Li2TlIn compound is dynamically unstable in the ground state. However, our results show that, when a pressure of 4.53 kbar is applied, the Li2TlIn crystal becomes dynamically stable.

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Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

Belkharroubi,

Belkilali,

Khelfaoui

et al. 2023

Cryst. Res. Technol.

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A comprehensive investigation is conducted on the electronic structure and magnetic properties of half‐Heusler NaScGe, which is doped with a rare earth element Nd with different concentrations. The Heusler Na1‐xNdxScGe (where x = 0, 0.25, 0.75, and 1) compounds are thoroughly investigated. The examination encompassed structural, elastic, magnetic, and electronic characteristics using the full potential linearized augmented plane wave (FP‐LAPW) method. Generalized gradient approximation (GGA) is used to calculate the structural parameters and electronic characteristics. The equilibrium lattice constant and band gap of half‐Heusler NaScGe are found to be in good accord with other data. The density of states (DOS) investigation has revealed a semiconductor behavior of half‐Heusler NaScGe and half‐metallic ferromagnetic properties of quaternary‐Heusler Na0.75Nd0.25ScGe, characterized by a moderate band gap in minority spin channel. In addition, the DOS analysis has shown that both ternary half‐Heusler NdScGe and QH Na0.25Nd0.75ScGe compounds have exhibited metallic ferromagnetic activity. The work has introduced a novel approach for producing half metals from the semiconductor half‐Heusler NaScGe. Quaternary‐Heusler Na0.75Nd0.25ScGe is identified as a promising material for applications spintronic.

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Investigation of the thermoelectric properties of Lithium-Aluminium-Silicide (LiAlSi) compound from first-principles calculations

Cited by 12 publications

References 51 publications

LiAlTt (Tt = Si, Ge): Experimental and Theoretical Reinvestigation on the Thermoelectric Properties of 8-Valence-Electron Half-Heusler Compounds

LiAlTt (Tt = Si, Ge): Experimental and Theoretical Reinvestigation on the Thermoelectric Properties of 8-Valence-Electron Half-Heusler Compounds

Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

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