DFT study of double perovskites Cs2AgBiX6 (X = Cl, Br): An alternative of hybrid perovskites

Alotaibi, Nouf H.; Mustafa, Ghulam; Kattan, Nessrin A.; Mahmood, Q.; Albalawi, Hind; Morsi, Manal; Somaily, H.H.; Hafez, M.; Imam, Hisham; Amin, Mohammed A.

doi:10.1016/j.jssc.2022.123353

Cited by 44 publications

(20 citation statements)

References 64 publications

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“…This is generally true for a large range of ABX3 perovskite compounds, where X anions are replaced by their counterparts with larger ionic radii [67][68][69][70][71][72]. This is also observed for double perovskites [73][74][75][76][77][78][79][80][81][82][83][84][85][86][87][88][89][90][91][92]. The optimized lattice constants of TlGeCl3, TlGeCl2Br, TlGeClBr2, and TlG perovskites are 5.244 Å, 5.336 Å, 5.416 Å, and 5.501 Å, respectively (Table 1).…”

Section: Structural Propertiesmentioning

confidence: 90%

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Pingak,

Johannes,

Hauwali

et al. 2023

J. Phys.: Conf. Ser.

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This study investigates the structural parameters and the electronic properties of cubic TlGeClxBr3-x (x=0,1,2,3) lead-free perovskites to evaluate their potential as absorbers in perovskite solar cell devices. Density Functional Theory (DFT) embedded in the Quantum Espresso code was used to calculate these properties. The results revealed that the compounds have optimized lattice constants of 5.244 Å, 5.336 Å, 5.416 Å, and 5.501 Å, for TlGeCl3, TlGeCl2Br, TlGeClBr2, and TlGeBr3 perovskites, respectively. In addition, the compounds are direct band gap (R→R) semiconductors with energy gap values of 0.847 eV, 0.683 eV, 0.556 eV, and 0.518 eV for the respective materials. It is important to note that the band gap of the perovskites reduces as a Cl− ion, two and three Cl− ions are replaced by a Br− ion, two and three Br− ions, respectively. The analysis of their projected density of states indicated that near the valence band maximum of the perovskites, Cl-3p and Br-4p states contributes the most to their total DOS. In contrast, the Ge-4p orbital is the most dominant state close to the conduction band minimum. Based on these energy gap values, the studied materials are promising candidates for lead-free perovskite solar cell devices, with TlGeBr3 projected to be more promising than the other three materials.

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Section: Structural Propertiesmentioning

confidence: 90%

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Pingak,

Johannes,

Hauwali

et al. 2023

J. Phys.: Conf. Ser.

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“…70,71 Taking double perovskite Cs 2 AgBiX 6 as an example, M. A. Amin et al used DFT to calculate the band structure of Cs 2 AgBiX 6 . 72 The result showed that the d states of Ag and p states of the X atom with minor s states of Bi contributed to the VB, and the CB came from the p states of Bi with small addition of s, p, and d states of Ag. The bandgaps were 2.76 eV and 1.90 eV for Cs 2 AgBiCl 6 and Cs 2 -AgBiBr 6 , and 2.9 eV and 2.4 eV for CsPbCl 3 and CsPbBr 3 , respectively.…”

Section: Composition Optimizationmentioning

confidence: 98%

Halide perovskite quantum dots for photocatalytic CO₂reduction

Song

Liu

2023

J. Mater. Chem. A

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“…To achieve long‐term material and doping stability, more stable alternatives can be explored, such as Pb‐based MHPs, low‐dimensional MHPs like 2D or 0D structures, and all‐inorganic MHPs (i.e., not containing volatile organic cations). Recent studies have also indicated that double perovskites and other low‐dimensional MHPs could offer higher stability while possessing desirable thermoelectric properties (low κ and high S ), 36,105–108 such as Cs 2 AgBiX 6 , 105 Cs 2 AgInX 6 , 106 Cs 3 Cu 2 I 5 , 36 and some 2D MHPs 107,108 . Here, the main challenge is, again, inventing suitable doping methods to increase their doping levels.…”

Section: Doping Challenges For Advancing Mhp Thermoelectricsmentioning

confidence: 99%

Unlocking the potential of metal halide perovskite thermoelectrics through electrical doping: A critical review

Kim,

Choi,

Lee

et al. 2023

EcoMat

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Over the past decade, metal halide perovskites (MHPs) have received great attention, triggered by the tremendous success of their record‐breaking power conversion efficiency values in solar cells. Recently, there have been significant interests in fully utilizing their unique properties by exploring other device applications including thermoelectrics, which is promising due to their ultralow thermal conductivity and high mobility relative to their competitors among solution‐processable materials. However, the performance of MHP thermoelectrics reported so far falls significantly short of theoretical predictions, as the doping levels achieved to date are typically below the optimum values for maximizing the thermoelectric power factor, indicating the need for effective electrical doping strategies. In this critical review, recent studies aimed at enhancing the thermoelectric properties of MHPs are discussed, with a focus on the relatively under‐explored area of electrical doping in MHPs. The underlying charge transport mechanism and doping effect on transport are also examined. Finally, the challenges facing MHP thermoelectrics are highlighted, and potential research visions for achieving highly efficient thermoelectric conversion based on MHPs are offered.image

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DFT study of double perovskites Cs2AgBiX6 (X = Cl, Br): An alternative of hybrid perovskites

Cited by 44 publications

References 64 publications

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Halide perovskite quantum dots for photocatalytic CO₂reduction

Unlocking the potential of metal halide perovskite thermoelectrics through electrical doping: A critical review

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DFT study of double perovskites Cs2AgBiX6 (X = Cl, Br): An alternative of hybrid perovskites

Cited by 44 publications

References 64 publications

Lead-free Perovskites TlGeClxBr3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Lead-free Perovskites TlGeClxBr3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Halide perovskite quantum dots for photocatalytic CO2reduction

Unlocking the potential of metal halide perovskite thermoelectrics through electrical doping: A critical review

Contact Info

Product

Resources

About

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Lead-free Perovskites TlGeCl_xBr_3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

Halide perovskite quantum dots for photocatalytic CO₂reduction