Electronic and Thermoelectric Properties in Li-Based Half-Heusler Compounds: A First Principle Study

Benazouzi, Y.; Rozale, H.; Hacene, M. A. Boukli; Khethir, M.; Chahed, A.; Lucache, Dorin Dumitru

doi:10.2478/awutp-2019-0004

Cited by 8 publications

(2 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…They are announced to have low thermal conductivity, enriched by higher values of Seebeck coefficient, better responses of electrical conductivity with mechanical stability, and are finally regarded as the efficient thermoelectric materials 25 of the future. Several studies have reported the electronic, structural, thermodynamic, optical, and thermoelectric properties of Li based Heusler compounds 26‐32 . To the best of our knowledge, these materials have not been studied in detail so far.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Singh¹,

Kaur

Khandy

et al. 2021

Int J Energy Res

View full text Add to dashboard Cite

Summary In the present work, we have used the first principles approach combined with semi classical Boltzmann Transport equations to calculate the structural, mechanical, electronic, and thermoelectric properties of LiTiCoX (X = Si, Ge). These materials are indirect band gap semiconductors with band gap 1.22 eV for LiTiCoSi and 1.09 eV for LiTiCoGe, respectively. Both materials are mechanically and dynamically stable. At room temperature, the value of Seebeck coefficient is 2016 μV/K (1799 μV/K) for LiTiCoSi (LiTiCoGe) and the electrical conductivity is in the order of 106 S/m for both materials. The highest value of figure of merit recorded is 0.14 (LiTiCoGe) and 0.10 (LiTiCoSi) for p‐type doping at 700 K temperature in both the materials. Hence, the theoretical results can be the compelling evidences to investigate the present materials experimentally in future.

show abstract

Section: Introductionmentioning

confidence: 99%

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Singh¹,

Kaur

Khandy

et al. 2021

Int J Energy Res

View full text Add to dashboard Cite

show abstract

“…Mesbah et al 5 theoretically studied the structural, electronic, elastic, and optical properties of full Heusler compounds of Li 2 CaC and Li 2 SrC. The electrical and thermoelectric properties of half-Heusler alloys LiSrN, LiSrP, and LiSrAs were reported by Benazouzi et al 6 . Joshi et al 7 theoretically investigated the optical and elastic properties of semi-Heusler MCoSb (M = Ti, Zr, and Hf) compounds.…”

Section: Introductionmentioning

confidence: 98%

Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study

Mahmoudi,

Golzan,

Nemati-Kande

2024

Sci Rep

View full text Add to dashboard Cite

In this study, the structural, elastic, electronic, and thermoelectric properties of full Li2BeAl and Li2BeGa Heusler alloys were explored using density functional and the Boltzmann transport theories. The GGA and HSE approximations have been used for the exchange–correlation potential. Results indicated that these two compounds are more energetically stable in the inverse Heusler structure. Additionally, both Li2BeAl and Li2BeGa Heusler alloys were found to be mechanically stable due to the positive values of the elastic constants. Also, the high values of the Young's modulus indicate that these compounds are stiff and exhibit a semi-metallic nature. The band gaps were determined to be 0.13 eV and − 0.22 eV for Li2BeAl and Li2BeGa alloys, respectively, using the GGA approximation. By employing the HSE hybrid functional, however, the band gap for Li2BeAl increased to 0.26 eV, and for Li2BeGa, it decreased to − 0.16 eV. Regarding thermoelectric properties, Seebeck coefficient, electrical conductivity, electronic and lattice thermal conductivities, power factor, and the figure of merit have been calculated for both Li2BeAl and Li2BeGa Heusler alloys at different temperatures. Seebeck coefficient in both alloys decreases with increasing the temperature and has the highest value at 300 K. Thermal conductivity and electrical conductivity increase with increasing the temperature, which confirms the intermetallic behavior of the Heusler alloys. The results obtained for both alloys show that n-type doping has better thermoelectric properties than p-type doping. The maximum value of the figure of merit (ZT) was obtained for n-type doping, which was 1.43 at 660 K for Li2BeAl and 0.39 at 1000 K for Li2BeGa alloy. The high values of ZT especially for electron-dopped Li2BeAl suggest the great potential of this material for use in thermoelectric devices. This study suggests that the proposed materials have potential applications in spintronic devices and thermoelectric materials due to their intermetallic character and effective thermoelectric coefficients.

show abstract

Some properties of LiInSi half-Heusler alloy via density functional theory

Doğan

Gülebağlan

2021

Bull Mater Sci

View full text Add to dashboard Cite

Electronic and Thermoelectric Properties in Li-Based Half-Heusler Compounds: A First Principle Study

Cited by 8 publications

References 27 publications

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study

Some properties of LiInSi half-Heusler alloy via density functional theory

Contact Info

Product

Resources

About