Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources

Kamlesh, Peeyush Kumar; Agrawal, Rohit; Rani, Upasana; Verma, Aditya

doi:10.1016/j.matchemphys.2021.125233

Cited by 29 publications

(7 citation statements)

References 90 publications

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“…In the quasi-harmonic Debye model, the acoustic Debye temperature is a crucial parameter. 36 Figures 9e -9h illustrates the variation in acoustic Debye temperature Θ D concerning temperature. The graph suggests that pressure and temperature have a reverse effect on Debye's temperature.…”

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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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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“…To understand the mechanical performance of the investigated materials, WIEN2k's IRElast software was used to calculate their elastic properties. The proposed materials display their cubic crystal structure; therefore, their mechanical characteristics may be calculated using only the C 11 , C 12 , and C 44 elastic constants [41]. The findings for the investigated antiperovskite's elastic characteristics, which are displayed in table 2, adhere to the Born-Huang stability criteria, which include 'C 11 -C 12 > 0, C 11 > 0, C 44 > 0, and C 11 + 2C 12 > 0' [42].…”

Section: Elastic and Thermodynamic Propertiesmentioning

confidence: 99%

“…The findings for the investigated antiperovskite's elastic characteristics, which are displayed in table 2, adhere to the Born-Huang stability criteria, which include 'C 11 -C 12 > 0, C 11 > 0, C 44 > 0, and C 11 + 2C 12 > 0' [42]. These elastic constants can be used to calculate additional elastic parameters, including the bulk modulus (B), Poisson's ratio (η), Zener anisotropy factor (A Z ), shear modulus (G), Young's modulus (E), etc [41]. The strength of AsPX 3 under pressure is indicated by the higher readings of the bulk modulus.…”

Section: Elastic and Thermodynamic Propertiesmentioning

confidence: 99%

Alkaline earth based antiperovskite AsPX₃ (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

et al. 2023

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Antiperovskite were created by swapping ionic positions in the perovskite ABX3 crystal composition. These have great potential for renewable energy devices owing to their low band gap, low cost, and high absorption with Pm-3m space group. Herein, the authors have investigated inherent properties such as bulk modulus and its pressure derivatives, lattice constant, the density of states, band gap, effective mass, refractive index, dielectric constant, extinction coefficient, and absorption coefficient, thermoelectric parameters etc. of antiperovskite materials by using density functional theory-based first-principles calculations. These materials exhibit high absorption in the Visible, Ultraviolet region and also in the Near Infrared region which is the most admirable property acquired by various Optoelectronic devices. The proposed compounds have been found mechanically and thermodynamically stable. Their high figure of merit makes them a potential candidate for thermoelectric devices. The proposed material AsPCa3 with a theoretical efficiency of 34% is expected to be a good photovoltaic absorber material.

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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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Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources

Cited by 29 publications

References 90 publications

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

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

Alkaline earth based antiperovskite AsPX₃ (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

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

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Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources

Cited by 29 publications

References 90 publications

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

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

Alkaline earth based antiperovskite AsPX3 (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

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

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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

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

Alkaline earth based antiperovskite AsPX₃ (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications