Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

Körbel, Sabine; Marques, Miguel A. L.; Botti, Silvana

doi:10.1039/c5tc04172d

Cited by 283 publications

(201 citation statements)

References 53 publications

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“…The calculated electronic band gap values are found to be in good agreement with the available results in the literature using the same theory (see Supplementary Table 2) while some diversity has been found with other results. Sometimes hybrid potential like HSE (Heyd-Scuseria-Ernzerhof) 13 may give better estimation 14 . But it is not the perfect one as diversity has been found for some compounds (see Supplementary Table 2).…”

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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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: 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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“…A complete list of predictions on the entire dataset of 455 compounds can be found in Supplementary Material. It is interesting to note that some of these compounds [such as TlCaF 3 and TlHgF 3 have also been predicted to be stable in the perovskite crystal structure by a recent independent study (Körbel et al, 2016)]. Finally, we note that our ML-based formability prediction model has only considered structural factors and other easily accessible attributes for the ABX 3 systems.…”

Section: Resultsmentioning

confidence: 99%

Finding New Perovskite Halides via Machine Learning

et al. 2016

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Advanced materials with improved properties have the potential to fuel future technological advancements. However, identification and discovery of these optimal materials for a specific application is a non-trivial task, because of the vastness of the chemical search space with enormous compositional and configurational degrees of freedom. Materials informatics provides an efficient approach toward rational design of new materials, via learning from known data to make decisions on new and previously unexplored compounds in an accelerated manner. Here, we demonstrate the power and utility of such statistical learning (or machine learning, henceforth referred to as ML) via building a support vector machine (SVM) based classifier that uses elemental features (or descriptors) to predict the formability of a given ABX 3 halide composition (where A and B represent monovalent and divalent cations, respectively, and X is F, Cl, Br, or I anion) in the perovskite crystal structure. The classification model is built by learning from a dataset of 185 experimentally known ABX 3 compounds. After exploring a wide range of features, we identify ionic radii, tolerance factor, and octahedral factor to be the most important factors for the classification, suggesting that steric and geometric packing effects govern the stability of these halides. The trained and validated models then predict, with a high degree of confidence, several novel ABX 3 compositions with perovskite crystal structure.

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“…121 Similar problems arise in manganese oxides, for which site-dependent values were proposed, 54 and the most recent use of nickel oxohydroxides 122−124 with varied valences of the Ni centers and mixed Fe−Ni materials for energy-related catalysis 125,126 are foreseen. The implication of the U dependence will also affect other families of materials with applications in Li-ion batteries, water splitting, or photovoltaics such as Prussian Blue analogues, 127,128 perovskites, 129,130 or Li-ion battery cathodes. 52 …”

Section: 106−109mentioning

confidence: 99%

Performance of DFT+UApproaches in the Study of Catalytic Materials

2016

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Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

Abstract: Ab initio high-throughput materials screening of inorganic perovskites yields candidates for applications in photovoltaics, ferroelectrics, magnetoelectrics, and as transparent contacts.

Cited by 283 publications

References 53 publications

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

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

Finding New Perovskite Halides via Machine Learning

Performance of DFT+UApproaches in the Study of Catalytic Materials

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