First-principles calculations to investigate mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP

Parvin, F.; Hossain, Md. Akhtar; Ahmed, Istiak; Akter, Kohenour; Islam, A. K. M. A.

doi:10.1016/j.rinp.2021.104068

Cited by 32 publications

(9 citation statements)

References 99 publications

(80 reference statements)

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“…κ e depends on carrier concentration at different temperatures, and it can be determined using the BoltzTraP code. Additionally, κ ι can be calculated using Slack’ s equation, 64 where M av , δ , n , T , and γ represent the average atomic mass in the crystal, cubic root of average atomic volume, total number of atoms in the unit cell, absolute temperature, and Grüneisen parameter, respectively. Parameter A , which depends on factor γ , can be calculated as, 55 where γ is the Grüneisen parameter, which can be calculated by Poisson's ratio, .…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

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Exploring structural, mechanical, and thermoelectric properties of half-Heusler compounds RhBiX (X = Ti, Zr, Hf): A first-principles investigation

2023

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Section: Thermoelectric Propertiesmentioning

confidence: 99%

“…k e depends on carrier concentration at different temperatures, and it can be determined using the BoltzTraP code. Additionally, k i can be calculated using Slack' s equation, 64…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

Exploring structural, mechanical, and thermoelectric properties of half-Heusler compounds RhBiX (X = Ti, Zr, Hf): A first-principles investigation

2023

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“…The origin of low κ L in Ag-based compounds stems from loose bonding associated hierarchical bonding, large atomic displacement parameters, avoided crossing of phonon modes, and lattice anharmonicity [10,11]. Recently, TE properties of BaAgP have been computationally proposed [12]. However, a detailed understanding of its thermal and electronic properties is still lacking.…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric transport properties of XAgP (X = Sr and Ba) from first principles

Dhawan¹,

Zeeshan²,

Nautiyal³

et al. 2022

J. Phys.: Condens. Matter

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For thermoelectric applications those materials are of interest that have significant power factor (PF) and low lattice thermal conductivity, $\kappa_{L}$. Here we theoretically explore $\kappa_{L}$ of two novel materials SrAgP and BaAgP using linearized Boltzmann transport equation with a single-mode relaxation time approach. We estimate the figure of merit zT by employing \textit{ab-initio} calculations based on density functional theory and semiclassical Boltzmann transport theory. It is observed that at room temperature SrAgP exhibits slightly higher lattice thermal conductivity than BaAgP, which is mainly due to the large phonon group velocity. The relaxation time derived from deformation potential theory indicates a higher \textit{p}-type PF for SrAgP compared to BaAgP over the entire temperature range. This provides an estimate for the figure of merit for the two materials. The low lattice thermal conductivity and higher PF make SrAgP a more promising thermoelectric material.

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“…The acoustic branches in the PBS are the lower branches that emerge due to the coherent movement of lattice atoms from their initial positions. The zero frequency at the Γ point of the acoustic modes also confirms the compound's dynamic stability [56, 57]. As before, the upper branches denote the optical branches with non‐zero frequency at the Γ point.…”

Section: Resultsmentioning

confidence: 80%

A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi

Dergal,

Al‐Qaisi,

Rached

et al. 2024

Int J of Quantum Chemistry

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The stabilities, mechanical, electronic, and magnetic properties of the new equiatomic quaternary Heusler alloy (EQHA) RuTiCrSi were investigated using the Kohn‐Sham DFT (KS‐DFT) calculations within the generalized gradient approach (GGA), the modified version of the exchange potential introduced by Becke and Johnson in addition to the GGA (mBJ‐GGA), and Heyd‐Scuseria‐Ernzerhof (HSE06) hybrid functional. The ground‐state equilibrium energy reveals that the ferromagnetic with type 2 structure is the more stable. The RuTiCrSi is energetically, mechanically, and dynamically stable. The calculated self‐consistent total magnetic moment is 2 μB and agrees well with the Slater‐Pauling rule of . The electronic structure results from mBJ‐GGA and HSE06 functionals show a half‐metallic behavior. A high Curie temperature is obtained using the mean‐field approximation. The thermoelectric response was calculated using the semi‐classical Boltzmann transport equation under constant relaxation time. The maximum value of Seebeck coefficient is observed at the ambient temperature of . It was also observed that the power factor increases significantly as temperature rises. Therefore, the new EQHA RuTiCrSi seems to be a potential candidate for spintronic thermoelectric applications.

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First-principles calculations to investigate mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP

Cited by 32 publications

References 99 publications

Exploring structural, mechanical, and thermoelectric properties of half-Heusler compounds RhBiX (X = Ti, Zr, Hf): A first-principles investigation

Exploring structural, mechanical, and thermoelectric properties of half-Heusler compounds RhBiX (X = Ti, Zr, Hf): A first-principles investigation

Thermoelectric transport properties of XAgP (X = Sr and Ba) from first principles

A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi

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