Intrinsic ultra-low lattice thermal conductivity in orthorhombic BiSI: An excellent thermoelectric material

Govindaraj, Prakash; Venugopal, Kathirvel

doi:10.1016/j.jallcom.2022.167347

Cited by 8 publications

(5 citation statements)

References 67 publications

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“…The low thermal conductivity of the CS and CP monolayers indicates that they could be used for thermoelectric applications. To estimate phonon thermal conductivity, we calculated the phonon spectrum as shown in figures 1(e) and (f) and found that the highest phonon vibration frequency is 7.08 THz and 7.12 THz for CS and CP respectively, which could be comparable to several traditional thermoelectric materials with ultra-low thermal conductivity like SnSe [58] and BiSI [59]. In general, it is the acoustic phonon, but not the optical phonon that contributes to heat conduction significantly at 300 K [57].…”

Section: Phonon and Thermal Conductivitymentioning

confidence: 87%

First-principles predictions of enhanced thermoelectric properties for Cs₂SnI₂Cl₂ and Cs₂PbI₂Cl₂ monolayers with spin–orbit coupling

Fei

Zhang

et al. 2023

J. Phys.: Condens. Matter

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Inspired by the exceptional charge transport properties and ultra-low thermal conductivity of halide perovskite, we investigate the electronic nature, thermal transport, and thermoelectric properties for Ruddlesden-Popper (RP) all-inorganic perovskite, Cs2SnI2Cl2 and Cs2PbI2Cl2 monolayers, using first-principles calculations. During the calculations, spin-orbit coupling has been considered for electronic transport as well as thermoelectric properties. The results show that the Cs2SnI2Cl2 and Cs2PbI2Cl2 monolayers exhibit high carrier mobility and low thermal conductivity. Stronger phonon-phonon interaction is responsible for Cs2SnI2Cl2 monolayer, and results in the fact that thermal conductivity of Cs2SnI2Cl2 monolayer is much lower than that of Cs2PbI2Cl2 monolayer. At 700 K, the values of the figure of merit (ZT) for the n-type doped Cs2SnI2Cl2 and Cs2PbI2Cl2 monolayers are about 1.05 and 0.32 at the optimized carrier concentrations 5.42 × 1012 cm-2 and 9.84 × 1012 cm-2. Moreover, when the spin-orbit coupling is considered, the corresponding ZT values are enhanced to 2.73 and 1.98 at 5.27 × 1011 cm-2 and 6.16 × 1011 cm-2. These results signify that Cs2SnI2Cl2 and Cs2PbI2Cl2 monolayers are promising thermoelectric candidates.

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Section: Phonon and Thermal Conductivitymentioning

confidence: 87%

First-principles predictions of enhanced thermoelectric properties for Cs₂SnI₂Cl₂ and Cs₂PbI₂Cl₂ monolayers with spin–orbit coupling

Fei

Zhang

et al. 2023

J. Phys.: Condens. Matter

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“…The carriers will move faster across the ribbon than across multiple ribbons. [36,37] With this condition, it is likely that higher photovoltaic efficiencies will be obtained with a rigorous control of the ribbon orientation, as it happens for the structurally and compositionally similar photovoltaic absorber Sb 2 Se 3 . [38,39]…”

Section: Crystal Structurementioning

confidence: 99%

Prospect for Bismuth/Antimony Chalcohalides‐Based Solar Cells

He,

Hu,

Liu

et al. 2023

Adv Funct Materials

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Inorganic–organic hybrid lead halide perovskites are emerging optoelectronic materials for solar cell application. However, the toxicity concerns and poor stability largely hamper their practical applications. For these reasons, the search for “perovskite‐inspired” alternatives, having the same advantages but overcoming the drawbacks of the lead‐based one, has become an important sector in the field. Among the candidates, Bi3+ and Sb3+ containing materials are of great interest, due to their electronic structures resembling the Pb2+. Bismuth/antimony chalcohalides have been known for a long time as the potential absorber in photovoltaics, even if their performances are still low. Interestingly, pnictogen chalcohalides can be the stepping stone toward numerous quaternary compounds, including some perovskite structures. The understanding of the fundamental properties and the current limitations of both the starting ternary compounds and the final quaternary materials can allow the achievement of improved photovoltaic absorbers, stable, and efficient. In this review, the fundamental properties and device performances of many ternary pnictogen chalcohalides and the derived quaternary compounds are summarized, focusing on the different preparation strategies.

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“…12,13 Multinary chalcohalides have already demonstrated favorable structural and optical properties for photovoltaics. 14,15 Other compositions are also being explored for applications including thermoelectrics, 16,17 photocatalysis, 18 and second harmonic generation. 19,20 While solid-state reactions are primarily used to isolate these materials, the solution-phase chemistry of colloidal chalcohalides is rapidly expanding as a way to achieve better control over phase purity, particle size and morphology and, consequently, optoelectronic properties.…”

Section: Introductionmentioning

confidence: 99%

Designing complex Pb₃SBr_xI_4−x chalcohalides: tunable emission semiconductors through halide-mixing

Roth,

Chen,

Santhiran

et al. 2023

Chem. Sci.

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Intrinsic ultra-low lattice thermal conductivity in orthorhombic BiSI: An excellent thermoelectric material

Cited by 8 publications

References 67 publications

First-principles predictions of enhanced thermoelectric properties for Cs₂SnI₂Cl₂ and Cs₂PbI₂Cl₂ monolayers with spin–orbit coupling

First-principles predictions of enhanced thermoelectric properties for Cs₂SnI₂Cl₂ and Cs₂PbI₂Cl₂ monolayers with spin–orbit coupling

Prospect for Bismuth/Antimony Chalcohalides‐Based Solar Cells

Designing complex Pb₃SBr_xI_4−x chalcohalides: tunable emission semiconductors through halide-mixing

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Intrinsic ultra-low lattice thermal conductivity in orthorhombic BiSI: An excellent thermoelectric material

Cited by 8 publications

References 67 publications

First-principles predictions of enhanced thermoelectric properties for Cs2SnI2Cl2 and Cs2PbI2Cl2 monolayers with spin–orbit coupling

First-principles predictions of enhanced thermoelectric properties for Cs2SnI2Cl2 and Cs2PbI2Cl2 monolayers with spin–orbit coupling

Prospect for Bismuth/Antimony Chalcohalides‐Based Solar Cells

Designing complex Pb3SBrxI4−x chalcohalides: tunable emission semiconductors through halide-mixing

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First-principles predictions of enhanced thermoelectric properties for Cs₂SnI₂Cl₂ and Cs₂PbI₂Cl₂ monolayers with spin–orbit coupling

First-principles predictions of enhanced thermoelectric properties for Cs₂SnI₂Cl₂ and Cs₂PbI₂Cl₂ monolayers with spin–orbit coupling

Designing complex Pb₃SBr_xI_4−x chalcohalides: tunable emission semiconductors through halide-mixing