Theoretical investigations of double perovskite Rb2AgBiX6 (X = Cl, Br, I) for solar cell and photocatalysis applications

Guo, Shuangna; Chen, Changcheng; Zhang, Ziyi; Cai, Yan; Wang, Songya; Gao, Shuli; Chen, Wen; Abduryim, Elyas; Dong, Chao; Guan, Xiaoning; Liu, Ying; Lu, Pengfei

doi:10.1016/j.mssp.2024.108373

Cited by 2 publications

(1 citation statement)

References 68 publications

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“…The studied compounds, A 2 TlAsX 6 (A = K, Rb; X = Br, Cl), show favourable thermoelectric properties, similar to the other thermoelectric materials [9,48]. The high values for both electrical conductivity and thermal conductivity compared to typical perovskite materials like CH 3 NH 3 PbI 3 [49] and relatively high Seebeck coefficient indicate the potential of studied compounds for efficient thermoelectric conversion.…”

Section: Thermoelectric Propertiesmentioning

confidence: 61%

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: Thermoelectric Propertiesmentioning

confidence: 61%

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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Identiﬁcation of lead-free Rb2AgBiX6 (X=Cl, Br, I) double halide perovskites for promising photovoltaic applications: First-principles investigations

Rehman,

Usman

et al. 2024

Physica B: Condensed Matter

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Theoretical investigations of double perovskite Rb2AgBiX6 (X = Cl, Br, I) for solar cell and photocatalysis applications

Cited by 2 publications

References 68 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

Identiﬁcation of lead-free Rb2AgBiX6 (X=Cl, Br, I) double halide perovskites for promising photovoltaic applications: First-principles investigations

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Theoretical investigations of double perovskite Rb2AgBiX6 (X = Cl, Br, I) for solar cell and photocatalysis applications

Cited by 2 publications

References 68 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

Identiﬁcation of lead-free Rb2AgBiX6 (X=Cl, Br, I) double halide perovskites for promising photovoltaic applications: First-principles investigations

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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