Thermoelectric property analysis of CsSnX3 materials (X = I, Br, Cl)

Yu, Lantao; Kassem, Wassim; Bude, Romain; Divay, Laurent; Amrit, Jay; Volz, Sébastian

doi:10.1109/therminic.2015.7389628

Cited by 11 publications

(7 citation statements)

References 10 publications

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“…It turns out that these values are very high compared to the available thermoelectric materials, and we can explain this to the high Seepeck coefficients in the studied. The present results also indicate the maximum potential of the K 2 ABF 6 as a high temperature thermoelectric material rather than organics and hybrids, their best ZT values lie between 0.4 and 0.6 57,58,60,61 . Compared to thermal transport studies, investigations into the thermoelectric performance of halide perovskites are still in its infancy.…”

Section: Resultsmentioning

confidence: 58%

“…Compared to thermal transport studies, investigations into the thermoelectric performance of halide perovskites are still in its infancy. Theoretical calculations have claimed that the halide and hybrid perovskites could achieve ZT value equal to one for example SrTiO 3, 58,59 MASnI 3, CsSnCl 3 59 and Cs 2 AgBiX 6 (X = Cl, Br) 60 . The calculated ZT values for AgNiF 3 , AgCoF 3 , and RbZnF 3 are around 1.0, 0.98, and 1.0, respectively 59,62 …”

Section: Resultsmentioning

confidence: 99%

“…The present results also indicate the maximum potential of the K 2 ABF 6 as a high temperature thermoelectric material rather than organics and hybrids, their best ZT values lie between 0.4 and 0.6. 57,58,60,61 Compared to thermal transport studies, investigations into the thermoelectric performance of halide perovskites are still in its infancy. Theoretical calculations have claimed that the halide and hybrid perovskites could achieve ZT value equal to one for example SrTiO 3, 58,59 MASnI 3, CsSnCl 3 59 and Cs 2 Ag-BiX 6 (X = Cl, Br).…”

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confidence: 99%

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Density functional theory calculations of electronic structure and thermoelectric properties of K‐based double perovskite materials

Berri

Bouarissa

2022

Energy Storage

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Structural parameters, elastic constants, electronic band structures, and thermoelectric properties of K 2 ABF 6 (A = Ag, Na, B = Rh, Pd, Ni, Nb, Ru, Ti) materials at zero pressure and elevated temperatures have been studied. The computations have been presented within the density functional theory using the Cambridge Serial Total Energy Package code. Special attention has been given to the thermoelectric properties of the studied materials for K-based double perovskite materials. The obtained results are generally found to be in good agreement with the available data in the literature. Other case, our results are predictions. The calculated lattice parameters are found to be less than 3% with those of experiments. All materials of interest are classified as ductile ones. An inspection of the band structure indicated that all materials under load are indirect bandgap semiconductors. The high Seebeck coefficient is shown by the semiconductors, while metals have the least Seebeck coefficient. The alloys possess high figure of merit (ZT) values, suggesting their applications in thermoelectric power generation.

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Section: Resultsmentioning

confidence: 58%

Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

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Density functional theory calculations of electronic structure and thermoelectric properties of K‐based double perovskite materials

Berri

Bouarissa

2022

Energy Storage

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“…Band gaps of cubic CsPbI 3 , CsSnI 3 , CsPbBr 3 and CsSnBr 3 under biaxial strain, as calculated by the GGA-PBE and HSE06 functionals. Theoretical and experimental values for CsPbI 3 were obtained from references [85][86][87][88][89][90] and [91], those for CsSnI 3 from references [88,89,92] and [93], those for CsPbBr 3 from references [94][95][96] and [2,97,98], and those for CsSnBr 3 from references [89,[99][100][101] and [14,15,93]. The band gap values were provided as a unit of eV.…”

Section: Biaxial Strain Behaviormentioning

confidence: 99%

Biaxial strain improving carrier mobility for inorganic perovskite: ab initio Boltzmann transport equation

Cao¹,

Su²,

Song³

et al. 2022

J. Phys.: Condens. Matter

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Inorganic halide perovskites have attracted interest due to their high efficiency and low cost. Considering the uncertainty of ex perimental measurements, it was important to predict the upper limit of carrier mobility. In this study, the ab initio Boltzmann transport equation (BTE), including all electron-phonon interactions, was used to accurately predict the mobilities of CsPbI3, CsSnI3, CsPbBr3, and CsSnBr3. Using the iterative Boltzmann transport equation (IBTE), the calculated mobility for CsPbI3 is µe=512/µh=379 cm2V −1 s −1 , and Sn-based perovskite exhibited high hole mobility. The longitudinal optical phonons associated with the stretching between halogen anions and divalent metal cations were revealed to be the dominant scattering source for the carriers. Furthermore, the effect of biaxial strain on mobility was investigated. We observed that biaxial compressive strain could improve the mobility of CsPbI3 and CsPbBr3. Surprisingly, under a compressive strain of -2%, the mobilities of CsPbI3 using IBTE approach were improved to µe=1176/µh=936 cm2V −1 s −1 . It was revealed that the compressive strain could decrease the effective mass of CsPbI3 and CsPbBr3.

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“…The power factor is then applied to find the figure of merit (ZT=σS 2 /κT) [50], as plotted in figures 9(a) and (b). The dividing of the power factor by the thermal conductivity shifts the peak values to around the chemical potential 0.4 eV for Zn and Cd based spinel's, while it is 0.6 eV for Mg based spinel (see figure 9(a)).…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

Optoelectronic and thermoelectric behavior of XIn₂Te₄ (X = Mg, Zn and Cd) for energy harvesting application; DFT approach

et al. 2019

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The electronic, optical and thermoelectric properties of XIn2Te4 (X = Mg, Zn, Cd) spinels for energy harvesting device applications are discussed by simulation based wien2k code. The structural and thermodynamic stabilities of the cubic phase have been confirmed by negative enthalpy of formation. The band gap (1.51–1.20 eV) decreases with the increase in lattice constant as the cation change from Mg to Cd. Therefore, the optical properties are tunable and discussed in terms of the computed dielectric constant, refraction, optical conductivity and loss factor. The maximum absorption in the visible region suggests the studied spinels appropriate for solar cells and optoelectronic devices. The thermoelectric analysis reveals that the larger values of electrical conductivity, Seebeck coefficient and power factor improve the figure of merit.

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Thermoelectric property analysis of CsSnX3 materials (X = I, Br, Cl)

Cited by 11 publications

References 10 publications

Density functional theory calculations of electronic structure and thermoelectric properties of K‐based double perovskite materials

Density functional theory calculations of electronic structure and thermoelectric properties of K‐based double perovskite materials

Biaxial strain improving carrier mobility for inorganic perovskite: ab initio Boltzmann transport equation

Optoelectronic and thermoelectric behavior of XIn₂Te₄ (X = Mg, Zn and Cd) for energy harvesting application; DFT approach

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Thermoelectric property analysis of CsSnX3 materials (X = I, Br, Cl)

Cited by 11 publications

References 10 publications

Density functional theory calculations of electronic structure and thermoelectric properties of K‐based double perovskite materials

Density functional theory calculations of electronic structure and thermoelectric properties of K‐based double perovskite materials

Biaxial strain improving carrier mobility for inorganic perovskite: ab initio Boltzmann transport equation

Optoelectronic and thermoelectric behavior of XIn2Te4 (X = Mg, Zn and Cd) for energy harvesting application; DFT approach

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Optoelectronic and thermoelectric behavior of XIn₂Te₄ (X = Mg, Zn and Cd) for energy harvesting application; DFT approach