Elastic, electronic, vibrational and optical properties of filled skutterudite compound SrRu4As12: Insights from DFT-based computer simulation

Kholil, Md. Ibrahim; Bhuiyan, M.T.H.

doi:10.1016/j.cocom.2020.e00519

Cited by 2 publications

(2 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The electron charge density of filled skutterudites has been discussed previously, an intermediate ionic/covalent bonds were observed. [60][61][62][63] Thermoelectric properties.-For Co-Sb based rare Earth filled skutterudites, we are not aware of any theoretical works where the temperature dependence of thermoelectric properties is reported. This motivated us to perform the present ab-initio study.…”

Section: Resultsmentioning

confidence: 99%

Thermoelectric Performance of n-type Filled Skutterudites RECo₄Sb₁₂ Using Rare Earths as Filler Atoms (RE=Nd,Sm,Eu,Yb)

BENAOUAD

Meskine²,

Benbedra³

et al. 2023

ECS J. Solid State Sci. Technol.

View full text Add to dashboard Cite

In this work, we perform first-principles calculations based on density functional theory and the semi-classical Boltzmann method to study the structural, mechanical, electronic, and thermoelectric properties of rare earths filled skutterudites RECo4Sb12 (RE= Nd,Sm,Eu,Yb). It is found that these compounds are n-type semiconductors with high effective mass and narrow bandgap. The main focus here is to investigate the effect of filler rare earth elements on the thermoelectric response of binary skutterudite CoSb3. In doing so, we compute for each compound the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit in the temperature range from 400 K to 1000 K. The relaxation time and lattice thermal conductivity are calculated as well. Our results reveal that low thermal conductivity and high Seebeck coefficient can be achieved at the same time in RE-filled skutterudites RECo4Sb12, thereby improving their thermoelectric performance which makes them attractive thermoelectric materials at high temperatures.

show abstract

Section: Resultsmentioning

confidence: 99%

Thermoelectric Performance of n-type Filled Skutterudites RECo₄Sb₁₂ Using Rare Earths as Filler Atoms (RE=Nd,Sm,Eu,Yb)

BENAOUAD

Meskine²,

Benbedra³

et al. 2023

ECS J. Solid State Sci. Technol.

View full text Add to dashboard Cite

show abstract

“…The physical properties of Fe 3 CoSb 12 , CeFe 3 CoSb 12 were calculated using the Cambridge Serial Total Energy Package (CASTEP) [56]. The exchange-correlation interactions were described using the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) type [57]. The plane wave cutoff energy was 450 eV for geometry optimization, band structures, and density of states calculations.…”

Section: Density Functional Theory (Dft) Calculationsmentioning

confidence: 99%

Ce Filling Limit and Its Influence on Thermoelectric Performance of Fe3CoSb12-Based Skutterudite Grown by a Temperature Gradient Zone Melting Method

Liu

et al. 2021

Materials

View full text Add to dashboard Cite

CoSb3-based skutterudite is a promising mid-temperature thermoelectric material. However, the high lattice thermal conductivity limits its further application. Filling is one of the most effective methods to reduce the lattice thermal conductivity. In this study, we investigate the Ce filling limit and its influence on thermoelectric properties of p-type Fe3CoSb12-based skutterudites grown by a temperature gradient zone melting (TGZM) method. Crystal structure and composition characterization suggests that a maximum filling fraction of Ce reaches 0.73 in a composition of Ce0.73Fe2.73Co1.18Sb12 prepared by the TGZM method. The Ce filling reduces the carrier concentration to 1.03 × 1020 cm−3 in the Ce1.25Fe3CoSb12, leading to an increased Seebeck coefficient. Density functional theory (DFT) calculation indicates that the Ce-filling introduces an impurity level near the Fermi level. Moreover, the rattling effect of the Ce fillers strengthens the short-wavelength phonon scattering and reduces the lattice thermal conductivity to 0.91 W m−1 K−1. These effects induce a maximum Seebeck coefficient of 168 μV K−1 and a lowest κ of 1.52 W m−1 K−1 at 693 K in the Ce1.25Fe3CoSb12, leading to a peak zT value of 0.65, which is 9 times higher than that of the unfilled Fe3CoSb12.

show abstract

Elastic, electronic, vibrational and optical properties of filled skutterudite compound SrRu4As12: Insights from DFT-based computer simulation

Cited by 2 publications

References 49 publications

Thermoelectric Performance of n-type Filled Skutterudites RECo₄Sb₁₂ Using Rare Earths as Filler Atoms (RE=Nd,Sm,Eu,Yb)

Thermoelectric Performance of n-type Filled Skutterudites RECo₄Sb₁₂ Using Rare Earths as Filler Atoms (RE=Nd,Sm,Eu,Yb)

Ce Filling Limit and Its Influence on Thermoelectric Performance of Fe3CoSb12-Based Skutterudite Grown by a Temperature Gradient Zone Melting Method

Contact Info

Product

Resources

About

Elastic, electronic, vibrational and optical properties of filled skutterudite compound SrRu4As12: Insights from DFT-based computer simulation

Cited by 2 publications

References 49 publications

Thermoelectric Performance of n-type Filled Skutterudites RECo4Sb12 Using Rare Earths as Filler Atoms (RE=Nd,Sm,Eu,Yb)

Thermoelectric Performance of n-type Filled Skutterudites RECo4Sb12 Using Rare Earths as Filler Atoms (RE=Nd,Sm,Eu,Yb)

Ce Filling Limit and Its Influence on Thermoelectric Performance of Fe3CoSb12-Based Skutterudite Grown by a Temperature Gradient Zone Melting Method

Contact Info

Product

Resources

About

Thermoelectric Performance of n-type Filled Skutterudites RECo₄Sb₁₂ Using Rare Earths as Filler Atoms (RE=Nd,Sm,Eu,Yb)

Thermoelectric Performance of n-type Filled Skutterudites RECo₄Sb₁₂ Using Rare Earths as Filler Atoms (RE=Nd,Sm,Eu,Yb)