First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite

Ghebouli, M.A.; Ghebouli, B.; Fatmi, M.

doi:10.1016/j.physb.2011.02.040

Cited by 70 publications

(33 citation statements)

References 39 publications

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“…The three independent elastic constants ( C 11 , C 12 and C 44 ) of the cubic perovskite compounds are calculated using the finite strain theory 18 implemented in CASTEP module and presented in Table 1 with available theoretical and experiment results. The calculated elastic constants for CsPbCl 3 are in good agreement with the only available theoretical results reported in literature 19 . Also, the calculated results for CsSnBr 3 and CsGeBr 3 are in good agreement with the available theoretical results reported by Brik 20 .…”

Section: Resultssupporting

confidence: 87%

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Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

Roknuzzaman

Ostrikov

Wang

et al. 2017

Sci Rep

435

182

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Lead (Pb) free non-toxic perovskite solar cells have become more important in the commercialization of the photovoltaic devices. In this study the structural, electronic, optical and mechanical properties of Pb-free inorganic metal halide cubic perovskites CsBX 3 (B = Sn, Ge; X = I, Br, Cl) for perovskite solar cells are simulated using first-principles Density Functional Theory (DFT). These compounds are semiconductors with direct band gap energy and mechanically stable. Results suggest that the materials have high absorption coefficient, low reflectivity and high optical conductivity with potential application in solar cells and other optoelectronic energy devices. On the basis of the optical properties, one can expect that the Germanium (Ge) would be a better replacement of Pb as Ge containing compounds have higher optical absorption and optical conductivity than that of Pb containing compounds. A combinational analysis of the electronic, optical and mechanical properties of the compounds suggests that CsGeI 3 based perovskite is the best Pb-free inorganic metal halide semiconductor for the solar cell application. However, the compound with solid solution of CsGe(I 0.7 Br 0.3 ) 3 is found to be mechanically more ductile than CsGeI 3 . This study will also guide to obtain Pb-free organic perovskites for optoelectronic devices.Recently, metal halide perovskites have drawn a great attention in the scientific community 1-11 due to their remarkable performance in solar cells thanks to their outstanding opto-electronic properties such as tunable bandgap, high optical absorption, broad absorption spectrum, small carrier effective masses, dominant point defect, long charge diffusion lengths and high charge carrier mobility 1,3 . In addition to this, these materials are abundant in nature and inexpensive. As a result solar cells based on these materials would be cheaper and more efficient than silicon-based photovoltaic (PV) technology 1 . Because of these extraordinary properties, this group of semiconductors have the potential to be used in a wide range of electronic devices beyond solar cells such as light emitting diodes, photodetector and solar-to-fuel energy conversion devices [8][9][10][11] . To predict a specific device application and improvements, a deeper and fundamental understanding the properties of the semiconductors is necessary. Therefore, studying the electronic, optical and mechanical properties as well as understanding the overall characteristics of the system is utmost important.Metal halide perovskite materials can be described by the general formula ABX 3 , where A is a cation, B is a metal ion and X is a halogen anion. In the last few years, different properties of metal halide perovskites have been reported for single or group of compounds (see Supplementary Section "Literature Review") to be used in solar cells after the discovery of organic perovskites 12 . Most of the perovskite compounds with high performance contain lead (Pb) which is toxic and undesirable. Herein, we have considered Pb-f...

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Section: Resultssupporting

confidence: 87%

“…22 CsPbCl 3 48.977.835.0821.549.2724.322.3240.31This Work46.046.104.9122.598.9823.342.160.30Cal. 19 31Cal. 21 25.8Cal.…”

Section: Resultsmentioning

confidence: 99%

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

Roknuzzaman

Ostrikov

Wang

et al. 2017

Sci Rep

435

182

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“…First, from calculation, the band gap transition effectively corresponds to a charge transfer (CT) transition from Cl À to Pb 2þ . A similar conclusion is found from the first-principles calculation of the semiconductor perovskite CsPbCl 3 [45]. Second, the Pb 2þ (6s 2 ) !…”

supporting

confidence: 83%

Analysis of spectra of neat and lanthanide ion‐doped KPb₂Cl₅ excited by synchrotron radiation

Tanner¹,

Jia²,

Cheng³

et al. 2011

Physica Status Solidi (b)

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The excitation and emission spectra of neat K2PbCl5, and also doped with the lanthanide ions Pr3+, Nd3+, Er3+ and Tm3+ have been recorded at temperatures down to 10 K using synchrotron radiation. To facilitate the spectral assignments, a first principles calculation has been performed and despite its inaccuracies it confirms the nature of the lower energy levels of this system. The lowest energy transitions in the excitation spectrum are Pb2+‐centred, whereas the band gap transitions, which are essentially of a charge transfer (CT) nature, are at shorter wavelengths. The emission transitions are likewise assigned to those from the Pb2+ 3P1,0 states, and from the band gap. The Stokes shift of the latter transition is ∼18 000 cm−1. Under synchrotron radiation excitation, the energy transfer from the host or Pb2+ levels to 4fN lanthanide ion levels is not efficient.

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“…The elastic constants define the properties of material that undergoes a stress, deforms and then returns to its original shape after stress ceases [50]. These properties play an important part in providing valuable information about the binding characteristic between adjacent atomic planes, anisotropic character of binding and structural stability [50].…”

mentioning

confidence: 99%

“…These properties play an important part in providing valuable information about the binding characteristic between adjacent atomic planes, anisotropic character of binding and structural stability [50]. The elastic constants C 11 , C 12 and C 44 of GaP x Sb 1Àx for different values of composition x ranging from 0 to 1 Fig.…”

mentioning

confidence: 99%

Theoretical studies of optoelectronic and mechanical properties of GaPxSb1−x alloys under the effect of temperature

Degheidy

Elkenany

2015

Materials Chemistry and Physics

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First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite

Cited by 70 publications

References 39 publications

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

Analysis of spectra of neat and lanthanide ion‐doped KPb₂Cl₅ excited by synchrotron radiation

Theoretical studies of optoelectronic and mechanical properties of GaPxSb1−x alloys under the effect of temperature

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First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite

Cited by 70 publications

References 39 publications

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

Analysis of spectra of neat and lanthanide ion‐doped KPb2Cl5 excited by synchrotron radiation

Theoretical studies of optoelectronic and mechanical properties of GaPxSb1−x alloys under the effect of temperature

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Analysis of spectra of neat and lanthanide ion‐doped KPb₂Cl₅ excited by synchrotron radiation