Investigating the physical properties of Li<sub>2</sub>AgGaX<sub>6</sub> (X = Cl, Br, I) double perovskites using ab initio calculations

Abbas, Syed Adeel; Tanveer, Wasif; Noor, N A; Aslam, Muhammad; Mahmood, Asif

doi:10.1088/1402-4896/ad1b84

Cited by 4 publications

(1 citation statement)

References 56 publications

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“…The dynamic and structural stability of Rb 2 KTlX 6 (X = Cl, Br) and Li 2 GeZ 6 (Z = Cl, Br, I) double perovskites have been shown using DFT. The electronic and optical response of these compounds have shown the suitability of compounds for solar cell and optoelectronics application [22,23]. The halide double perovskites derived from alkali metals showcase promising optoelectronic and thermoelectric characteristics.…”

Section: Introductionmentioning

confidence: 99%

First principle investigations of opto-electronic and thermoelectric response of A₂TlAsX₆ (A = K, Rb; X = Cl, Br) compounds

Rangar,

Soni,

Sahariya

2024

Phys. Scr.

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We have investigated the structural, electronic, optical, and thermoelectric behavior of halide-based double perovskites A2TlAsX6 (A = K, Rb; X = Cl, Br) compounds to reveal their potential in various opto-electronic and thermoelectric applications using first-principle calculations. For the computation of the various properties of A2TlAsX6 (A = K, Rb; X = Cl, Br) compounds, we have used approximations available within density functional theory (DFT). The energy bands and density of states have been used to elucidate the electronic response of the studied compounds, while the interpretation of optical properties is presented in terms of dielectric tensor, absorption coefficient, reflectivity, refraction and energy loss spectra. The investigated compounds exhibit a direct band gap within the energy range of 1.36 to 2.24 eV, indicating the promising nature of these compounds for diverse optoelectronic applications. Moreover, thermoelectric properties such as the figure of merit, power factor, Seebeck coefficient, specific heat, electric and thermal conductivity have also been computed for the studied compounds. Our investigation unveils the remarkable optoelectronic characteristics of the studied perovskites, which can be attributed to their advantageous bandgap and highly effective light absorption capabilities. Furthermore, these perovskites showcase exceptional thermodynamic stability, elevated electrical conductivity, favorable figure of merit (ZT) values, and reduced thermal conductivities. These findings suggest their suitability for applications in optoelectronic devices and thermoelectric applications. In this study, it is found that A2TlAsBr6 compounds exhibit significant absorption in the visible spectrum, rendering them more favorable for optoelectronic applications compared to A2TlAsCl6 compounds. Conversely, for thermoelectric applications, the Cl-based perovskites studied show greater promise than their Br-based counterparts. The modified Becke–Johnson (mBJ) potential emerges as the most precise approach for analyzing the electronic, optical, and thermoelectric characteristics of A2TlAsX6 (where A = K, Rb; X = Cl, Br) perovskites, surpassing other approximations utilized in present study.

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Section: Introductionmentioning

confidence: 99%

First principle investigations of opto-electronic and thermoelectric response of A₂TlAsX₆ (A = K, Rb; X = Cl, Br) compounds

Rangar,

Soni,

Sahariya

2024

Phys. Scr.

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First principles study of optoelectronic, thermoelectric, and mechanical features of double perovskites K2AgGaZ6 (Z = Cl, Br) for energy harvesting perspectives

Ayyaz,

Irfan,

Shakir

et al. 2024

Opt Quant Electron

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A DFT-based determination of the physical attributes of Cs2InBiF6 fluoroperovskite by using multiple potentials

Murtaza,

Ain,

Jbara

et al. 2024

Opt Quant Electron

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Investigating the physical properties of Li₂AgGaX₆ (X = Cl, Br, I) double perovskites using ab initio calculations

Cited by 4 publications

References 56 publications

First principle investigations of opto-electronic and thermoelectric response of A₂TlAsX₆ (A = K, Rb; X = Cl, Br) compounds

First principle investigations of opto-electronic and thermoelectric response of A₂TlAsX₆ (A = K, Rb; X = Cl, Br) compounds

First principles study of optoelectronic, thermoelectric, and mechanical features of double perovskites K2AgGaZ6 (Z = Cl, Br) for energy harvesting perspectives

A DFT-based determination of the physical attributes of Cs2InBiF6 fluoroperovskite by using multiple potentials

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Investigating the physical properties of Li2AgGaX6 (X = Cl, Br, I) double perovskites using ab initio calculations

Cited by 4 publications

References 56 publications

First principle investigations of opto-electronic and thermoelectric response of A2TlAsX6 (A = K, Rb; X = Cl, Br) compounds

First principle investigations of opto-electronic and thermoelectric response of A2TlAsX6 (A = K, Rb; X = Cl, Br) compounds

First principles study of optoelectronic, thermoelectric, and mechanical features of double perovskites K2AgGaZ6 (Z = Cl, Br) for energy harvesting perspectives

A DFT-based determination of the physical attributes of Cs2InBiF6 fluoroperovskite by using multiple potentials

Contact Info

Product

Resources

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Investigating the physical properties of Li₂AgGaX₆ (X = Cl, Br, I) double perovskites using ab initio calculations

First principle investigations of opto-electronic and thermoelectric response of A₂TlAsX₆ (A = K, Rb; X = Cl, Br) compounds

First principle investigations of opto-electronic and thermoelectric response of A₂TlAsX₆ (A = K, Rb; X = Cl, Br) compounds