Electronic, optical and thermoelectric properties of the CsMF3 (M= Si or Ge) fluoro-perovskites

Selmani, Y.; Labrim, H.; Ziti, S.; Bahmad, L.

doi:10.1016/j.cocom.2022.e00699

Cited by 70 publications

(3 citation statements)

References 48 publications

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“…In fact, there are already several calculations of various perovskite systems. [6][7][8][9][10][11][12][13] However, this note continues in the calculations of the free BFBAI 2 species (i.e., without a contact with any particular solid surface) and complements the stability picture with the equilibriumdimerization thermodynamic terms. In fact, futher applications of BFBAI 2 for power conversion efficiency can well be expected.…”

mentioning

confidence: 86%

A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine

Slanina,

Uhlík,

Feng

et al. 2023

ECS J. Solid State Sci. Technol.

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We continue with the density-functional theory (DFT) quantumchemical understanding of perovskite solar cells at molecular level. In particular, 2,2’-bis(trifluoromethyl)-[1,1’-biphenyl]-4,4’-diamine iodine (or BFBAI2, stoichiometry C14H12F6I2N2) is further calculated; the species is known to improve the power conversion efficiency and device stability. The thermodynamic-stability calculations are performed at the M06-2X/3-21G level with anharmonic vibrational analysis (including vibrationalrotational coupling) for construction of the vibrational-rotational partition functions. Dimerization is shown to be an essential feature of BFBAI2 (it is based on the formation of two hydrogen bonds). The BFBAI2 dimerization is described in the terms of the standard Gibbs energy and the related dimerization equilibrium constant. Comparisons are made with the water dimer, commonly used as a model system for hydrogen-bond formation. The equilibrium constants for the water dimerization are consistently lower than for the dimerization of BFBAI2, as the presence of two hydrogen bonds in the BFBAI2 dimer contributes to the larger stabilization. The dimerization of BFBAI2 upon higher surface coverages represents an additional factor for the layer stabilization as there is decrease in the standard Gibbs energy at moderate temperatures. The dimerization also brings additional features for modulation of surface conditions.

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mentioning

confidence: 86%

A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine

Slanina,

Uhlík,

Feng

et al. 2023

ECS J. Solid State Sci. Technol.

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“…Moreover, the magnetic and magneto-optical properties have been investigated using the ab initio study for doped and co-doped CdTe with (Mn, Fe) 18 and the CsMF 3 (M = Si or Ge) fluoro-perovskites. 19 Also, the DFT and TDDFT studies of the structural, electronic, and optical properties of the inorganic solar perovskites XPbBr 3 (X = Li or Na) have been illustrated in Ref. [20].…”

Section: Introductionmentioning

confidence: 99%

The magnetocaloric, magnetic, optical, and thermoelectric properties of EuB₆ compound: DFT and Monte Carlo study

Benyoussef,

Jabar,

Bahmad

2023

J Am Ceram Soc.

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The hexaboride EuB6 has been proven to have qualities that theoretically travel from being electronic to being magneto‐caloric. Under GGA‐PBE and GGA + SOC + U schemes, first‐principles calculations have been used to examine the electronic band structure and density of states. The magnetic moment and the interaction constant have each been calculated using DFT. Additionally, the thermoelectric properties are considered within the particular transport restrictions in order to determine the dimensionless figure of merit (ZT). The extremum of the ZT for EuB6 is determined by using the Seebeck, electrical, thermal, and lattice conductivity coefficients, which are computed. At 1800 K, a maximum ZT of 0.22 is discovered. The computed values of optical conductivity, electron energy loss, absorption coefficient, dielectric tensor, refractive index, and extinction coefficient throughout the range of 0–13 eV anticipate the optical considerations of such an alloy. The infrared spectrum is that where this chemical is active. The critical temperature (Tc) has been determined using the Metropolis algorithm and the Monte Carlo simulation. The material exhibits a ferromagnetic to paramagnetic phase transition, as indicated by temperature‐dependent magnetization. The magnetocaloric efficiency of this material can be measured using the magnetic entropy change (−ΔSm) and the relative cooling power.

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“…On the other hand, the ab‐initio method has been performed to study and discuss. The Electronic, optical, and thermoelectric properties of the CsMF 3 (M = Si or Ge) fluoro‐perovskites [ 22 ] and the magnetic and magneto‐optical properties of doped and co‐doped CdTe with (Mn, Fe). [ 23 ] In addition, the DFT and TDDFT methods have been applied to illustrate the structural, electronic, and optical properties of the inorganic solar perovskites XPbBr 3 (X = Li or Na).…”

Section: Introductionmentioning

confidence: 99%

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe₃ Compound

Benyoussef,

Jabar,

Bahmad

2023

Cryst. Res. Technol.

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Using first‐principles density‐functional theory (DFT), this study thoroughly investigates the effects of biaxial and uniaxial tensile strains on the electronic, optical, and thermoelectric properties of the perovskite ScBiTe3. This latter compound is a semiconductor material, according to its electronic band structures, with an indirect bandgap value of 0.891 eV. Additionally, the bandgap of each structure exhibits a decreasing tendency under compressive strain and an increasing trend under tensile strain, and the bandgap changes from indirect to direct bandgap when the tensile strain is applied along the a and b directions. Due to their band properties, these materials have excellent absorption ability in the visible region, as evidenced by optical properties like dielectric functions, absorption coefficients, and electron loss functions. It is found that the highest value of the power factor (PF) is 4.1 × 1011 W−1K−2s−1 and the highest value of the figure of merit (ZT) is 0.84. Such values are obtained for the specific strain value of 10% strain along the “a” and “b” directions. This confirms that this material can be a potential candidate for thermoelectric device applications.

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Electronic, optical and thermoelectric properties of the CsMF3 (M= Si or Ge) fluoro-perovskites

Cited by 70 publications

References 48 publications

A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine

A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine

The magnetocaloric, magnetic, optical, and thermoelectric properties of EuB₆ compound: DFT and Monte Carlo study

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe₃ Compound

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Electronic, optical and thermoelectric properties of the CsMF3 (M= Si or Ge) fluoro-perovskites

Cited by 70 publications

References 48 publications

A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine

A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine

The magnetocaloric, magnetic, optical, and thermoelectric properties of EuB6 compound: DFT and Monte Carlo study

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe3 Compound

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Product

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The magnetocaloric, magnetic, optical, and thermoelectric properties of EuB₆ compound: DFT and Monte Carlo study

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe₃ Compound