Structural, optoelectronic and thermoelectric properties of Cs-based fluoroperovskites CsMF3 (M= Ge, Sn or Pb)

Selmani, Y.; Labrim, H.; Mouatassime, M.; Bahmad, L.

doi:10.1016/j.mssp.2022.107053

Cited by 63 publications

(4 citation statements)

References 57 publications

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“…Also, first principle calculations have been used to calculate the structural and optoelectronic properties of CsPbF 3 -yIy (y = 0, 1, 2), and the exchange and correlation were handled by both the GGA and HSE06 functionals [15]. Also, the structural and optoelectronic properties of Cs-based fluoroperovskites CsMF 3 (M = Ge, Sn or Pb) were studied and used (DFT) method with (GGA-PBE) [16].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3

Mohammed,

Sami,

Salih

2023

East Eur. J. Phys.

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Lead halide perovskites have attracted considerable attention as one of the most promising materials for optoelectronic applications. The structural, electronic, and optical properties of the cubic perovskite CsPbF3 were studied using density functional theory in conjunction with plane waves, norm-conserving pseudopotentials, and Perdew-Berg-Erzenhof flavor of generalized gradient approximation. The obtained structural parameters are a good agreement with the experimentally measured and other’s theoretically predicted values. The obtained electronic band structure revealed that cubic CsPbF3 has a direct fundamental band gap of 2.99 eV at point R. The calculated energy band gaps at the high symmetry points agree with the other available theoretical results. The GW method is adapted to correct the underestimated fundamental energy gap value to 4.05 eV. The contribution of the different bands was analyzed from the total and partial density of states. The electron densities show that Cs and F have strong ionic bonds, whereas Pb and F have strong covalent bonds. The optical properties of CsPbF3 were calculated using the density functional perturbation theory and Kramers-Kronig relations. The wide and direct bandgap nature and the calculated optical properties imply that cubic CsPbF3 can be used in optical and optoelectronic devices for high frequencies visible and low frequencies ultraviolet electromagnetic radiation.

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Section: Introductionmentioning

confidence: 99%

First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3

Mohammed,

Sami,

Salih

2023

East Eur. J. Phys.

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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.…”

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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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“…Lead-free perovskites, which have been intensively investigated, include Ge-and Sn-based perovskites [6][7][8][9][10][11][12][13][14][15][16][17], in which its isoelectronic Ge or Sn replaces Pb. Other lead-free perovskites have also been explored, such as Sr-based perovskite [18,19], Hg-based perovskites [20], and Cd-based perovskite [21].…”

Section: Introductionmentioning

confidence: 99%

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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Structural, optoelectronic and thermoelectric properties of Cs-based fluoroperovskites CsMF3 (M= Ge, Sn or Pb)

Cited by 63 publications

References 57 publications

First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3

First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3

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

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

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Structural, optoelectronic and thermoelectric properties of Cs-based fluoroperovskites CsMF3 (M= Ge, Sn or Pb)

Cited by 63 publications

References 57 publications

First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3

First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3

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

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

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