Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators

Verma, Pallavi; Singh, C.P.; Kamlesh, Peeyush Kumar; Kaur, Kulwinder; Verma, Aditya

doi:10.1007/s00894-022-05433-z

Cited by 25 publications

(7 citation statements)

References 40 publications

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“…The convergence of the total energy was set to 10 −5 Ry. We used the Kramer–Krong relationship 33 for optical calculations.where ε 1 ( ω ) and ε 2 ( ω ) are the real and imaginary parts of the dielectric function, ω nm ′ is the joint density of states and P nm ′ represents the dipole matrix within the initial and final states. In addition to other optical parameters, spectroscopic limited maximum efficiency (SLME) has been calculated to estimate the photovoltaic recital of the studied DPs using the Shockley–Queisser model.…”

Section: Methodsmentioning

confidence: 99%

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Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Ali,

Alothman,

Mushab

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Methodsmentioning

confidence: 99%

“…The convergence of the total energy was set to 10 À5 Ry. We used the Kramer-Krong relationship 33 for optical calculations.…”

Section: Introductionmentioning

confidence: 99%

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Ali,

Alothman,

Mushab

et al. 2024

Phys. Chem. Chem. Phys.

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“…33 We used the total energy the same as a function of volume E(V) for several primitive cells in conventional TD calculations to determine the TD properties for varying temperature and pressure ranges. 34,35 Employing the quasi-harmonic model, the TD characteristics of the studied compounds were computed within the temperature range from 0 to 1000 K, and the effects of pressure were looked at from 0 to 10 GPa. The variance of bulk modulus amid temperature and pressure is shown in Figs.…”

Section: Resultsmentioning

confidence: 99%

Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr_3−xI_x (x = 0 to 3): Applicable in Renewable Energy Devices

Rani

Kamlesh

Kumawat

et al. 2023

ECS J. Solid State Sci. Technol.

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We have examined the variations in the structural, electronic, optical, thermoelectric, and thermodynamic properties of mixed halide perovskites, RbPbBr3-xIx (x=0 to 3) by utilizing the FP-LAPW approach in the WIEN2k code within the GGA-PBE for exchange-correlation functionals. The orthorhombic halides RbPbBr3-xIx are found to exhibit direct band gap semiconducting character with band gap between 2 and 3 eV, as consensus with available experimental and theoretical results for the RbPbBr3 and RbPbI3 compounds. The thermal stability of these materials are confirmed by the thermodynamic results obtained by Gibbs approximations. Moreover, optical parameters for RbPbI3 are higher than those for other halide perovskites; encouraging its use for photovoltaic applications. The thermoelectric parameters of these materials are investigated at 300, 600, and 900 K, which reveals that RbPbIBr2 is the most efficient for thermoelectric devices among the other investigated materials.

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“…These HHs have received great attention in recent years, mainly due to their mechanical and thermal stability, low toxicity and present an excellent electronic transport properties, which make them more suitable for technological applications such as spintronic, optoelectronic and thermoelectric devices [2][3][4][5][6].…”

Section: Introductionmentioning

confidence: 99%

Optoelectronic and thermoelectric properties of LiCuM (M=S, Se and Te) half-Heuslers: insights first principle calculations

Azouaoui¹,

Harbi²,

Toual³

et al. 2023

Phys. Scr.

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The work is performed to study the structural stability and optoelectronic prop-erties as well as thermoelectric properties of LiCuM (M=S, Se and Te) half-Heuslersemiconductors using density functional theory (DFT) and semi-classical Boltzmanntransport. The ground state results show that the compounds exhibit semiconductingbehavior with a direct band-gap. The elastic parameters indicated that the presentcompounds were mechanically, dynamically stable and brittle. The calculated opticalproperties in GGA and GGA+U approaches show that the dominant response in thelow ultraviolet and visible energy regions. The thermoelectric properties are evaluatedusing the Slack model and temperature dependent relaxation time in the temperaturerange of 100K to 1000K. The response of thermoelectric properties with temperatureis evaluated and discussed in detail. The figure of merit with relaxation time is foundto increase with temperature and reaches the optimal values in GGA and GGA+Uat 1000K are 0.69(0.01), 0.66(0.665) and 0.67(0.778) for LiCuS, LiCuSe and LiCuTe,respectively. The lattice thermal conductiv-ity decreases with increasing temperature. These properties make these compoundspromising candidates for optoelectronic and thermoelectric devices.

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Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators

Cited by 25 publications

References 40 publications

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr_3−xI_x (x = 0 to 3): Applicable in Renewable Energy Devices

Optoelectronic and thermoelectric properties of LiCuM (M=S, Se and Te) half-Heuslers: insights first principle calculations

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Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators

Cited by 25 publications

References 40 publications

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A2NaIO6 (A = Ca, Sr) for renewable energy applications

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A2NaIO6 (A = Ca, Sr) for renewable energy applications

Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr3−xIx (x = 0 to 3): Applicable in Renewable Energy Devices

Optoelectronic and thermoelectric properties of LiCuM (M=S, Se and Te) half-Heuslers: insights first principle calculations

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Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr_3−xI_x (x = 0 to 3): Applicable in Renewable Energy Devices