First-principles study on the electric structure and ferroelectricity in epitaxial CsSnI<sub>3</sub> films

Song, Guang; Gao, Bin; Li, Guannan; Zhang, Jun

doi:10.1039/c7ra07735a

Cited by 28 publications

(25 citation statements)

References 49 publications

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“…Fig. 1 and S2 † show that our calculated results are not consistent with the report previously for CSI, 57 especially in the compressive strain region. Herein, except for the structural phases Pbnm, P4bm, P4/mbm and Pmc2 1 reported by ref.…”

Section: Structural Phase Transitionscontrasting

confidence: 85%

“…Herein, except for the structural phases Pbnm, P4bm, P4/mbm and Pmc2 1 reported by ref. [57][58][59], several stable phases are found under different mist strains. Hence, six equilibrium states Pc, P2 1 2 1 2 1 , P2 1 2 1 2, Pbnm, Pmc2 1 , and Pmn2 1 for CPI (so do CSI) can be obtained, respectively.…”

Section: Structural Phase Transitionsmentioning

confidence: 98%

“…1 for epitaxial (001) CPI and CSI thin lms, enriching the phase diagram of CSI lm in the epitaxial [001] direction reported previously. 57 and CSI thin lms. Fig.…”

Section: Structural Phase Transitionsmentioning

confidence: 99%

“…In the tensile strain region, our results are almost the same with previous results except for different mist strain values for CSI. 57 Whether CPI or CSI lm, the stable phases Pbnm, Pmc2 1 and Pmn2 1 have been obtained under the epitaxial strain region. When the mist strain varies from 0 to 5.85% for CPI and from 0 to 3.01% for CSI, the phase is still Pbnm.…”

Section: Structural Phase Transitionsmentioning

confidence: 99%

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Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI₃ (M = Pb, Sn)

et al. 2020

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Section: Structural Phase Transitionscontrasting

confidence: 85%

Section: Structural Phase Transitionsmentioning

confidence: 98%

“…1 for epitaxial (001) CPI and CSI thin lms, enriching the phase diagram of CSI lm in the epitaxial [001] direction reported previously. 57 and CSI thin lms. Fig.…”

Section: Structural Phase Transitionsmentioning

confidence: 99%

Section: Structural Phase Transitionsmentioning

confidence: 99%

See 2 more Smart Citations

Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI₃ (M = Pb, Sn)

et al. 2020

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“…shorter wavelength light, with increasing mixing content. There exist other first-principles calculations of optical properties for CsSnI 3 [131], CsPbX 3 [132], MASnX 3 [133] and MABaI 3 [134].…”

Section: Dielectric Constant and Photoabsorption Coefficientmentioning

confidence: 99%

Advances in modelling and simulation of halide perovskites for solar cell applications

Yu¹

2019

J. Phys. Energy

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Perovskite solar cells (PSCs) are attracting much attention as the most promising candidate for the next generation of solar cells. This is due to their low cost and high power conversion efficiency in spite of their relatively short period of development. Key components of PSCs are a variety of halide perovskites with ABX 3 stoichiometry, which are used as photoabsorbers. Their outstanding optoelectronic properties have brought breakthroughs in photovoltaic technology. To commercialize PSCs in the near future, however, these materials need to be further improved for better performance, represented by high efficiency and high stability. As in other materials development, atomistic modelling and simulation can play a significant role in finding new functional halide perovskites as well as revealing the underlying mechanisms of their material processes and properties. In this sense, computational work on the halide perovskites, mostly focusing on first-principles works, are reviewed with an eye to looking for ways to improve the performance of PSCs. Specific modelling and simulation techniques to quantify material properties of the halide perovskites are also presented. Finally, the outlook for the challenges and future research directions in this field is provided.

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Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX₃ halide perovskite

Sadok

Plugaru

Birsan

et al. 2020

Int J of Quantum Chemistry

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First‐principles calculations within density functional theory were performed on a series of halide perovskite compounds ABX3(A: Cs or Rb; B:Pb or Sn). Their electronic structure, lattice dynamics, and dielectric properties were studied in relationship with the change in atom species at each one of the three inequivalent crystallographic sites, to explain the origin of these properties. Thus, the variation of the bandgap with the overlap between the B cation lone pair and the electronic states of halide atoms, as well as with the distortion of the BX6 octahedra network is discussed. It is shown that the vibrational modes, phonon frequencies, atomic displacements, and the possible ferroelectric instability in these compounds are dependent on masses of atoms, volume of AX12 polyhedron, as well as on streoactivity of Pb lone pair. Also, the Born effective charges, dielectric constant, spontaneous polarization, and infrared spectra are calculated. The relation between these dielectric properties and the ions dynamics is discussed.

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First-principles study on the electric structure and ferroelectricity in epitaxial CsSnI₃ films

Abstract: Epitaxial strain can induce ferroelectricity and enhance the polarization in the inorganic hybrid perovskite material CsSnI3 for energy applications.

Cited by 28 publications

References 49 publications

Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI₃ (M = Pb, Sn)

Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI₃ (M = Pb, Sn)

Advances in modelling and simulation of halide perovskites for solar cell applications

Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX₃ halide perovskite

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First-principles study on the electric structure and ferroelectricity in epitaxial CsSnI3 films

Abstract: Epitaxial strain can induce ferroelectricity and enhance the polarization in the inorganic hybrid perovskite material CsSnI3 for energy applications.

Cited by 28 publications

References 49 publications

Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI3 (M = Pb, Sn)

Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI3 (M = Pb, Sn)

Advances in modelling and simulation of halide perovskites for solar cell applications

Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX3 halide perovskite

Contact Info

Product

Resources

About

First-principles study on the electric structure and ferroelectricity in epitaxial CsSnI₃ films

Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI₃ (M = Pb, Sn)

Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI₃ (M = Pb, Sn)

Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX₃ halide perovskite