Nontraditional temperature shift of the fundamental absorption edge for layered substances and the ferroelastic phase transition in Cs3Bi2I9

Motsnyi, F. V.; Peresh, E. Yu.; Smolanka, Oleksandr M.

doi:10.1016/j.ssc.2004.06.003

Cited by 6 publications

(6 citation statements)

References 11 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Special precautions have been taken to avoid deformation. The exciton reflection spectra (at light polarization E ⊥ c) were taken with an automated setup [3] in the temperature range from 5 to 200 K. The energy resolution was better than 0.5 meV. The relative error of reflection spectra measurements did not exceed 3%.…”

Section: Methodsmentioning

confidence: 99%

Spectroscopic studies of 2H‐PbI₂(Mn) layered crystals

Motsnyi

Dorogan

Kovalyuk

et al. 2005

Physica Status Solidi (b)

View full text Add to dashboard Cite

PACS 71. 76.30.Fc, 78.30.Hv, 78.40.Fy For the first time we studied Raman, exciton and EPR spectra of PbI 2 layered crystals of 2H polytype doped with high concentration of Mn impurity. A novel type of Fermi resonance was found. The anomalous temperature shift of the exciton band n = 1 was registered. It was shown that this shift can be explained by means of anharmonic vibrations of layered lattice at T < 40 K and low-frequency optical phonons at T > 40 K. The manifestation of single and exchange-bound Mn 2+ ions in EPR spectra was observed.

show abstract

Section: Methodsmentioning

confidence: 99%

Spectroscopic studies of 2H‐PbI₂(Mn) layered crystals

Motsnyi

Dorogan

Kovalyuk

et al. 2005

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

“…Recently, the closely related cesium antimony iodide Cs 3 Sb 2 I 9 has been investigated as solar cell absorber layer, and the electronic structure of its polymorphs has been calculated by DFT . In contrast, the investigation of the properties of inorganic bismuth halides has been limited to some work reporting optoelectronic properties, ,− and so far as we can discern, apart from a few calculated parameters for Cs 3 Bi 2 I 9 , there are no computational studies of the electronic band structures available. Clearly, complex bismuth halides are an interesting family of solution-processable compounds, whose potential as an alternative to toxic lead halides is far from fully explored.…”

Section: Introductionmentioning

confidence: 99%

Crystal and Electronic Structures of Complex Bismuth Iodides A₃Bi₂I₉ (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics

et al. 2015

View full text Add to dashboard Cite

Ternary bismuth halides form an interesting functional materials class in the context of the closely related Pb halide perovskite photovoltaics, especially given the significantly reduced toxicity of Bi when compared with Pb. The compounds A 3 Bi 2 I 9 (A = K, Rb, Cs) examined here crystallize in two different structure types: the layered defectperovskite K 3 Bi 2 I 9 type, and the Cs 3 Cr 2 Cl 9 type. The latter structure type features isolated Bi 2 I 9 3− anions. Here, the crystal structures of the ternary iodides are redetermined and a corrected structural model for Rb 3 Bi 2 I 9 , as established by single crystal X-ray diffraction and solid state 87 Rb NMR spectroscopy and supported by density functional theory (DFT) calculations is presented. A variety of facile preparation techniques for single crystals, bulk materials, as well as solution-processed thin films are described. The optical properties and electronic structures are investigated experimentally by optical absorption and ultraviolet photoemission spectroscopy and computationally by DFT calculations. Absolute band positions of the valence and conduction bands of these semiconductors, with excellent agreement of experimental and calculated values, are reported, constituting a useful input for the rational interface design of efficient electronic and optoelectronic devices. The different structural connectivity in the two different structure types, somewhat surprisingly, appears to not impact band positions or band gaps in a significant manner. Computed dielectric properties, including the finding of anomalously large Born effective charge tensors on Bi 3+ , suggest proximal structural instabilities arising from the Bi 3+ 6s 2 lone pair. These anomalous Born effective charges are promising for defect screening and effective charge carrier transport. The structural, electronic, and optical properties of the complex bismuth iodides are to some extent similar to the related lead iodide perovskites. The deeper valence band positions in the complex bismuth iodides point to the need for different choices of hole transport materials for Bi-iodide based solar cell architectures.

show abstract

“…31,32 However, except for a few estimated parameters for Cs 3 Bi 2 I 9 , 33 the examination of the characteristics of inorganic bismuth halides has been restricted to some studies describing optical and electronic properties. 34,35 Therefore, it is really important to evaluate the functionality and role of various atoms in Cs 3 Bi 2 I 9 .…”

Section: Introductionmentioning

confidence: 99%

“…Besides, indirect band gap materials may be cheaper to fabricate, offer higher flexibility, have unique electronic properties, and be achieved easily for PV applications. Apart from this, most of the computational studies on Cs 3 Bi 2 I 9 are mainly focused on its phase transitions and crystal structures. , However, except for a few estimated parameters for Cs 3 Bi 2 I 9 , the examination of the characteristics of inorganic bismuth halides has been restricted to some studies describing optical and electronic properties. , Therefore, it is really important to evaluate the functionality and role of various atoms in Cs 3 Bi 2 I 9 .…”

Section: Introductionmentioning

confidence: 99%

Photovoltaic Performance Investigation of Cs₃Bi₂I₉-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks

et al. 2023

View full text Add to dashboard Cite

Cs 3 Bi 2 I 9 as a solar absorber material is a strong contender for lead-free perovskite solar cells (PSCs). The presence of bismuth (Bi) in Cs 3 Bi 2 I 9 leads to the origin of interesting optoelectronic properties along with a suitable optical band gap and high absorption coefficient. However, further analysis of the crystal structure, optical, and electronic properties of this material is required for efficient photovoltaic (PV) applications. The potential of Cs 3 Bi 2 I 9 perovskite as an absorber layer for solar cells (SCs) was first analyzed by performing density functional theory (DFT) calculations to observe its structural, optical, and electronic properties. Band structure reveals an indirect band gap (2.42 eV), and density of states (DOS) data show good conductivity primarily contributed by the 5p and 6s orbital electrons of I and Bi atoms. Strong electronic charge buildup is seen in the electronic charge density map surrounding the I atom, as well as the covalent bonds between the I and Bi atoms. The frequency-dependent dielectric function and absorption calculations reveal that Cs 3 Bi 2 I 9 might be a potential material in optoelectronic and photovoltaic systems. We also performed numerical simulations using the one-dimensional solar cell capacitance simulator (SCAPS-1D) for 49 different PSC configurations with Cs 3 Bi 2 I 9 absorber, electron transport layers (ETLs) comprising WS 2 , indium−gallium−zinc oxide (IGZO), SnO 2 , ZnO, C 60 , TiO 2 , and phenyl-C61-butyric acid methyl ester (PCBM), and hole transport layers (HTLs) like Cu 2 O, CuSCN, NiO, poly(3-hexylthiophene) (P3HT), poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS), Spiro-MeOTAD, and CuI. Simulation results reveal that the Cu 2 O HTL exhibited the best power conversion efficiency (PCE) for all of the ETLs. Of the 49 configurations, the six best configurations with the Cu 2 O HTL and different ETLs were analyzed to study the effect of absorber and ETL thickness, series and shunt resistances, operating temperature, capacitance, Mott−Schottky, generation, and recombination rate on the PV performance. Current−voltage (J−V) characteristics and quantum efficiency (QE) were computed for all of these configurations to understand the impact of the absorber, ETL, and HTL on the PV parameters. This comprehensive simulation study will assist researchers in the fabrication of cheap and efficient PSCs without lead and open new horizons in the field of solar technology.

show abstract

Nontraditional temperature shift of the fundamental absorption edge for layered substances and the ferroelastic phase transition in Cs3Bi2I9

Cited by 6 publications

References 11 publications

Spectroscopic studies of 2H‐PbI₂(Mn) layered crystals

Spectroscopic studies of 2H‐PbI₂(Mn) layered crystals

Crystal and Electronic Structures of Complex Bismuth Iodides A₃Bi₂I₉ (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics

Photovoltaic Performance Investigation of Cs₃Bi₂I₉-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks

Contact Info

Product

Resources

About

Nontraditional temperature shift of the fundamental absorption edge for layered substances and the ferroelastic phase transition in Cs3Bi2I9

Cited by 6 publications

References 11 publications

Spectroscopic studies of 2H‐PbI2(Mn) layered crystals

Spectroscopic studies of 2H‐PbI2(Mn) layered crystals

Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics

Photovoltaic Performance Investigation of Cs3Bi2I9-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks

Contact Info

Product

Resources

About

Spectroscopic studies of 2H‐PbI₂(Mn) layered crystals

Spectroscopic studies of 2H‐PbI₂(Mn) layered crystals

Crystal and Electronic Structures of Complex Bismuth Iodides A₃Bi₂I₉ (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics

Photovoltaic Performance Investigation of Cs₃Bi₂I₉-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks