First-principles investigation of Rb2Tl(As/Bi)I6 for green technology

Gourav,; Sk, Mukaddar; Ramachandran, K.

doi:10.1016/j.chphi.2022.100071

Cited by 8 publications

(4 citation statements)

References 35 publications

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“…Generally, this parameter decreases for semiconductor materials with the increase in temperature. [48][49][50] This character can also be observed for Ba 2 MgXO 6 perovskites in Figure 8a, where the values of S decrease from 321 to 246 μV K À1 and 318 to 245 μV K À1 for Ba 2 MgSO 6 and Ba 2 MgSeO 6 , respectively. Further, according to the conditions, [51] positive values of S categorize both double perovskites as p-type semiconductors.…”

Section: Te Propertiessupporting

confidence: 61%

Ba₂MgXO₆ (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications

Ali,

Alodhayab,

Mohammad

et al. 2024

Energy Tech

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Chalcogenide‐based double perovskite materials have recently attracted attention of researchers because of their excellent properties and eco‐friendly nature. These compounds have proven to comprise better oxidation resistance, high‐temperature stability, and lower processing cost. In this report, the first‐principles study on chalcogenides double perovskites Ba2MgXO6 (X = S, Se) is described. It is shown that these perovskites can be synthesized, as they satisfy the structural, dynamical, and thermodynamical stability criteria. It is revealed that these double perovskites are inherently semiconductors in nature with low bandgap values, 0.33 eV for Ba2MgSO6 and 0.66 eV for Ba2MgSeO6 along Γ symmetry point. The absorption coefficient ≈105 cm−1 and the reflectivity below 12% in visible region are calculated. Therefore, the Ba2MgXO6 for solar cell applications is recommended. Also, on the basis of calculated larger values of figure of merit, these perovskites are proposed for thermoelectric applications at high temperatures.

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Section: Te Propertiessupporting

confidence: 61%

Ba₂MgXO₆ (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications

Ali,

Alodhayab,

Mohammad

et al. 2024

Energy Tech

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“…The favorable characteristics observed in these compounds position them as promising candidates for applications in photovoltaics and photocatalysis. Thermodynamic stability, electronic, optical and thermoelectric properties of Rb 2 TlMI 6 (M = As, Bi) compounds have been reported by Gourav et al [20] using density functional theory. Potassium based double perovskite compounds, K 2 TlAsX 6 (X = Cl, Br), have been reported to be mechanically and thermodynamically stable for optoelectronic applications [11].…”

Section: Introductionmentioning

confidence: 87%

“…These compounds need to be explored to uncover their applicability across various fields. K and Rb based halide double perovskite [15][16][17][18][19][20][21] have shown the extra ordinary potential for the various applications. The greater availability, lower cost, and more favorable electronic properties of K and Rb, in comparison to other alkali metals, broaden the exploration of alkali metals, potentially unveiling novel electronic and optical properties.…”

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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“…In the optoelectronic domain, the lack of blueemitting materials can be adequately compensated by these highly emissive and stable Cu 2+ -Rb 2 LiBiBr 6 lead-free DPs. 27,28 2. Experimental section…”

Section: Introductionmentioning

confidence: 99%

Highly efficient blue luminescence from stable lead-free Cu-doped Rb₂LiBiBr₆ double perovskites

Alwar,

Rajaram,

Adaikalam

et al. 2024

New J. Chem.

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First-principles investigation of Rb2Tl(As/Bi)I6 for green technology

Cited by 8 publications

References 35 publications

Ba₂MgXO₆ (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications

Ba₂MgXO₆ (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications

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

Highly efficient blue luminescence from stable lead-free Cu-doped Rb₂LiBiBr₆ double perovskites

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First-principles investigation of Rb2Tl(As/Bi)I6 for green technology

Cited by 8 publications

References 35 publications

Ba2MgXO6 (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications

Ba2MgXO6 (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications

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

Highly efficient blue luminescence from stable lead-free Cu-doped Rb2LiBiBr6 double perovskites

Contact Info

Product

Resources

About

Ba₂MgXO₆ (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications

Ba₂MgXO₆ (X = S, Se), Chalcogenide‐Based Double Perovskite Materials for Green Optoelectronics and Thermoelectric Applications

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

Highly efficient blue luminescence from stable lead-free Cu-doped Rb₂LiBiBr₆ double perovskites