Intrinsic point defects in inorganic perovskite CsPbI3 from first-principles prediction

Li, Yifan; Zhang, Chenhui; Zhang, Xixiang; Huang, Dan; Shen, Qian; Cheng, Yingchun; Huang, Wei

doi:10.1063/1.5001535

Cited by 114 publications

(148 citation statements)

References 38 publications

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“…In addition to these quantities, there are other physical properties that are important to consider for efficient solar cell operation which we have not considered here. These properties include, but are not limited to, the presence of defect levels in the gap, electron and hole effective masses and mobilities, electron–hole pair lifetimes, and the electronic orbitals comprising the valence and conduction bands that relate to these properties . To aid in the further assessment of the electronic properties of these promising compounds, we have included the calculated full densities of states for these 13 promising compounds, which can be found online via Figshare.…”

Section: Resultsmentioning

confidence: 99%

Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High‐Efficiency Solar Cells

Jacobs

Luo

Morgan

2019

Adv Funct Materials

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Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT) methods are used to computationally model and screen 1845 halide perovskites in search of new materials without these limitations that are promising for solar cell applications. This study focuses on finding materials that are comprised of nontoxic elements, stable in a humid operating environment, and have an optimal bandgap for one of single junction, tandem Si-perovskite, or quantum dot-based solar cells. Single junction materials are also screened on predicted single junction photovoltaic (PV) efficiencies exceeding 22.7%, which is the current highest reported PV efficiency for halide perovskites. Generally, these methods qualitatively reproduce the properties of known promising nontoxic halide perovskites that are either experimentally evaluated or predicted from theory. From a set of 1845 materials, 15 materials pass all screening criteria for single junction cell applications, 13 of which are not previously investigated, such as (CH 3 NH 3 ) 0.75 Cs 0.25 SnI 3 , ((NH 2 ) 2 CH) Ag 0.5 Sb 0.5 Br 3 , CsMn 0.875 Fe 0.125 I 3 , ((CH 3 ) 2 NH 2 )Ag 0.5 Bi 0.5 I 3 , and ((NH 2 ) 2 CH) 0.5 Rb 0.5 SnI 3 . These materials, together with others predicted in this study, may be promising candidate materials for stable, highly efficient, and nontoxic perovskite-based solar cells.

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Section: Resultsmentioning

confidence: 99%

Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High‐Efficiency Solar Cells

Jacobs

Luo

Morgan

2019

Adv Funct Materials

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“…Several computational studies have been carried on native defects in perovskites, mainly employing Density Functional Theory (DFT). 12,13,[54][55][56][57][58][59][60][61][62][63][64][65][67][68][69][70][71][72][73][74][75][76][77][78][79][80] Yin et al performed calculations on the cubic phase of MAPbI 3 reporting that only shallow defect states exist in this phase, with a predominance of lead vacancies (V Pb ) and methylammonium interstitial (MA i ) defects. 12 Buin et al…”

Section: Toc Graphicsmentioning

confidence: 99%

First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open Issues

2018

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Lead-halide perovskites are outstanding materials for photovoltaics, showing long lifetimes of photo-generated carriers which induce high conversion efficiencies in solar cell and light-emitting devices. Native defects can severely limit the efficiency of optoelectronic devices by acting as carrier recombination centers. The study of defects in lead halide perovskites thus assumes a prominent role in further advancing the exploitation of this class of materials. The perovskites defect chemistry has been mainly investigated by computational methods based on Density Functional Theory. The complex electronic structure of perovskites, however, poses challenges to the accuracy of such calculations. In this work we review the state of the art of defects calculations in lead halide perovskites, discussing the major technical issues commonly encountered and what we believe to be the best practices. By keeping as a test case the prototype MAPbI 3 compound, we discuss the impact of exchange-correlation functional on the electronic structure and on the defect

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“…Defect calculations have been performed for other halide perovskites. By using the GW+SOC method, Li et al [181] investigated the defect physics of cubic CsPbI 3 . They found that under Pb-rich conditions the vacancy point defects V Pb and V I are the dominant acceptor and donor defects and can pin the Fermi energy in the middle of the band gap due to their comparable formation energies.…”

Section: Defect Formation Energy and Transition Levelsmentioning

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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Intrinsic point defects in inorganic perovskite CsPbI3 from first-principles prediction

Cited by 114 publications

References 38 publications

Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High‐Efficiency Solar Cells

Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High‐Efficiency Solar Cells

First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open Issues

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

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