The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI<sub>3</sub>perovskites

Ozório, Mailde S.; Srikanth, Malladi; Besse, Rafael; Silva, Juarez L. F. Da

doi:10.1039/d0cp06090a

Cited by 18 publications

(22 citation statements)

References 86 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The valence states of those systems have their major contributions from the Ge s- and p-states combined with the X = Cl, Br, I p-states, the conduction states are mainly composed of the Ge p-states and X p- and d-states. The contribution of the Cs states only appears in the higher-energy conduction and valence states; in these systems, the Cs cation has the function to stabilize the entire atomic structure, with their role in optoelectronic properties being widely studied previously . The complete DOS results are shown in SI Section S6.…”

Section: Resultsmentioning

confidence: 99%

“…The contribution of the Cs states only appears in the higher-energy conduction and valence states; in these systems, the Cs cation has the function to stabilize the entire atomic structure, 16 with their role in optoelectronic properties being widely studied previously. 78 The complete DOS results are shown in SI Section S6.…”

Section: Structural Parameters and Relative Energy Stabilitymentioning

confidence: 99%

See 1 more Smart Citation

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX₃ (X = Cl, Br, I) Perovskites

2021

Self Cite

View full text Add to dashboard Cite

Lead-free all-inorganic perovskites have been widely investigated as alternative materials to replace organic lead-based perovskites in solar cells. Although thousands of studies have been reported, several questions remain in debate, e.g., the role of structural phases and octahedra distortions in the optoelectronic and excitonic properties. Here, we report a theoretical investigation of those effects in the CsGeX3 (X = Cl, Br, I) perovskites by the combination of hybrid density functional theory calculations, spin–orbit coupling for the valence states, maximally localized Wannier functions tight-binding framework, and solution of the Bethe–Salpeter equation (BSE). In contrast to CsGeCl3 and CsGeBr3, which has an energetic preference for distorted cubic structures, hexagonal phases yield the lowest energy for CsGeI3, i.e., the X atomic radius plays an important role in the relative stability. Our results show that octahedra distortion lowers the total energy and increases the energy band gap substantially (above 1.0 eV), which can be explained by volume increasing and Jahn–Teller symmetry breaking that affects the character of the valence band maximum and conduction band minimum. From our BSE calculations, the quasi-particle effects are weak in the absorption coefficient; however, its magnitude depends on the structure phase and octahedra distortions. The spectroscopy limited maximum efficiency approach yields almost constant power conversion efficiency, despite substantial variations in the band gaps. The obtained values are consistent with experimental results in contrast to the Shockley–Queisser limit. We also predict the existence of optimal thickness for maximum efficiency, which (for example) is about 11.6 μm for the super cubic CsGeCl3.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Structural Parameters and Relative Energy Stabilitymentioning

confidence: 99%

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX₃ (X = Cl, Br, I) Perovskites

2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…Based on theoretical calculations and experiments, an additional hexagonal phase with a P6 3 mc space group has been presented [36][37][38] . This phase presents a hybrid of facesharing and corner-sharing octahedra.…”

mentioning

confidence: 99%

A Review of Three-Dimensional Tin Halide Perovskites as Solar Cell Materials

2022

View full text Add to dashboard Cite

Thin film solar cell materials such as 3D metal halide perovskites are cheaper alternatives to silicon. Presently, the conversion efficiency of 3D lead halide perovskites is 25.5% ( 2021), which represents an increase of more than 550% since their discovery in 2009 (3.8%). Despite this remarkable progress, concerns about the toxicity of lead have sparked the quest for possible substitutes, in particular, 3D tin halide perovskites. This review covers the general properties of tin halide perovskites, synthesis and stability. It also identifies possible gaps and application beyond solar cells.

show abstract

“…As a result of our effort to better understand the microscopic properties of lead-free perovskites, we published three scientific papers. 1,2,129 The general conclusions from these works are highlighted henceforward.…”

Section: Discussionmentioning

confidence: 82%

“…This work resulted in one scientific paper untitled "The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI 3 perovskites". 129 The main results of this work are given in Chapter 3. Characterization".…”

Section: Objectivesmentioning

confidence: 99%

O papel da dimensionalidade de perosvkitas híbridas orgânicas-inorgânicas nas propriedades estruturais, energéticas e optoeletrônicas

Ozório¹

View full text Add to dashboard Cite

show abstract

The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI₃perovskites

Abstract: We provide a deep atomistic understanding of the structural, energetic, electronic, and optical properties of the CH3NH3 (methylammonium, MA), CH3PH3 (methylphosphonium, MP) and CH(NH2)2 (formamidinium, FA) compounds based on DFT calculations.

Cited by 18 publications

References 86 publications

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX₃ (X = Cl, Br, I) Perovskites

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX₃ (X = Cl, Br, I) Perovskites

A Review of Three-Dimensional Tin Halide Perovskites as Solar Cell Materials

O papel da dimensionalidade de perosvkitas híbridas orgânicas-inorgânicas nas propriedades estruturais, energéticas e optoeletrônicas

Contact Info

Product

Resources

About

The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI3perovskites

Abstract: We provide a deep atomistic understanding of the structural, energetic, electronic, and optical properties of the CH3NH3 (methylammonium, MA), CH3PH3 (methylphosphonium, MP) and CH(NH2)2 (formamidinium, FA) compounds based on DFT calculations.

Cited by 18 publications

References 86 publications

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites

A Review of Three-Dimensional Tin Halide Perovskites as Solar Cell Materials

O papel da dimensionalidade de perosvkitas híbridas orgânicas-inorgânicas nas propriedades estruturais, energéticas e optoeletrônicas

Contact Info

Product

Resources

About

The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI₃perovskites

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX₃ (X = Cl, Br, I) Perovskites

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX₃ (X = Cl, Br, I) Perovskites