Insight of Electronic and Thermoelectric Properties of CdSiAs2 Ternary Chalcopyrite from First Principles Calculations

Ziani, Nacera Si; Bouhani-Benziane, H.; Baira, M.; Belfedal, A.; Sahnoun, M.

doi:10.1007/978-3-030-04789-4_59

Cited by 3 publications

(1 citation statement)

References 18 publications

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“…It is a 'vacancy' chalcopyrite formed by the sequence replacement of group II atoms and deficits in group I locations in the I-III-VI2 chalcopyrite structure [16]. Hahn et al were the first to synthesize it in powder form [17]. High nonlinear susceptible parameters, large transparency ranges (from 0.5 to 13 m), and significant polarisation define HGS structure [18].…”

Section: Introductionmentioning

confidence: 99%

Opto-electronic, and thermoelectric properties of chalcopyrite compounds HgGa₂X₄(X = S, Se) for solar cell applications

Zanib¹,

Mushahid²,

Asghar³

et al. 2022

Phys. Scr.

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The ab-initio method has been applied to explore the chalcopyrite compounds HgGa2X4 (X= S, Se) structural, opto-electronics, and also thermoelectric characteristics. We attained the optimized parameters of lattice constant by employing Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol-GGA) and computed the values are approximately equal to experimental values. To calculate accurate band-gap values of both compounds, we used Trans along with Blaha reformed Becke and Johnson (TB-mBJ). Remarkably, both HgGa2X4 (X= S, Se) compounds yield a direct bandgap nature having calculated values 2.80 eV and 2.30 eV respectively, those are accurately comparable to experimental values. It also observed that the strong optical-absorption is below 3.0eV, which made both compounds favorable for solar cell device applications. In last, we make a detail investigation of thermoelectric characteristics in terms of electric and thermal conductivity, power factor and figure of merit (ZT) with the help of BoltzTrap code. To check the thermal stability of material, we accomplished the thermal parameters against temperatures.

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Section: Introductionmentioning

confidence: 99%

Opto-electronic, and thermoelectric properties of chalcopyrite compounds HgGa₂X₄(X = S, Se) for solar cell applications

Zanib¹,

Mushahid²,

Asghar³

et al. 2022

Phys. Scr.

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First-principles study of properties of X3Sb2Au3 (X = K, Rb) ternary compounds for photovoltaic applications

Mbilo

Musembi²,

P.³

2022

Indian J Phys

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First principles calculation to investigate the structural, electronic, elastic, mechanical, and optical properties of K2NiP2 ternary compound

Mbilo

Musembi

2022

AIP Advances

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First-principles calculations of the structural, electronic, elastic, mechanical, and optical properties of the K2NiP2 ternary compound using density functional theory as implemented in the quantum espresso package have been performed. The calculations have been done using the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE, PBEsol) exchange-correlation functionals and the local density approximation (LDA). The lattice parameters have been found to agree with the available experimental results. Direct bandgaps have been obtained as 0.630, 0.588, and 0.525 eV when using the GGA-PBE, GGA-PBEsol, and LDA approximations, respectively. In all three scenarios, the valence bands have been noted to be majorly formed by Ni-3d and P-2p states with little contribution from the other states, whereas the conduction bands have been observed to be mainly formed by P-2p states with a small contribution from the other states. The K2NiP2 has been found to be mechanically stable, ductile, and ionic. The optical properties showed that the compound under investigation has a high refractive index and absorption coefficients covering the ultraviolet–visible regions, thus indicating its potential for photovoltaic applications. The bandgaps obtained using LDA were smaller than those obtained using GGA. This is because LDA underestimates the bandgaps.

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Insight of Electronic and Thermoelectric Properties of CdSiAs2 Ternary Chalcopyrite from First Principles Calculations

Cited by 3 publications

References 18 publications

Opto-electronic, and thermoelectric properties of chalcopyrite compounds HgGa₂X₄(X = S, Se) for solar cell applications

Opto-electronic, and thermoelectric properties of chalcopyrite compounds HgGa₂X₄(X = S, Se) for solar cell applications

First-principles study of properties of X3Sb2Au3 (X = K, Rb) ternary compounds for photovoltaic applications

First principles calculation to investigate the structural, electronic, elastic, mechanical, and optical properties of K2NiP2 ternary compound

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Insight of Electronic and Thermoelectric Properties of CdSiAs2 Ternary Chalcopyrite from First Principles Calculations

Cited by 3 publications

References 18 publications

Opto-electronic, and thermoelectric properties of chalcopyrite compounds HgGa2X4(X = S, Se) for solar cell applications

Opto-electronic, and thermoelectric properties of chalcopyrite compounds HgGa2X4(X = S, Se) for solar cell applications

First-principles study of properties of X3Sb2Au3 (X = K, Rb) ternary compounds for photovoltaic applications

First principles calculation to investigate the structural, electronic, elastic, mechanical, and optical properties of K2NiP2 ternary compound

Contact Info

Product

Resources

About

Opto-electronic, and thermoelectric properties of chalcopyrite compounds HgGa₂X₄(X = S, Se) for solar cell applications

Opto-electronic, and thermoelectric properties of chalcopyrite compounds HgGa₂X₄(X = S, Se) for solar cell applications