Establishing the limits of efficiency of perovskite solar cells from first principles modeling

Grånäs, Oscar; Vinichenko, Dmitry; Kaxiras, Efthimios

doi:10.1038/srep36108

Cited by 46 publications

(28 citation statements)

References 44 publications

(40 reference statements)

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“…This efficiency limit is expected for an ideal Schottky junction MAPbI 3 solar cell in which the junction barrier height equals the value of its bandgap of 1.6 eV. Similar efficiency limits of 25–27% have recently been derived for PSCs with conventional p - i - n heterojunction structures 30 . For the OMeTP and ClTP-modified bc-PSCs presented here we calculated a barrier height of 1.2 eV and a corresponding maximum theoretical efficiency limit of 15% (see “Methods” section for details).…”

Section: Resultssupporting

confidence: 76%

Dipole-field-assisted charge extraction in metal-perovskite-metal back-contact solar cells

et al. 2017

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Hybrid organic-inorganic halide perovskites are low-cost solution-processable solar cell materials with photovoltaic properties that rival those of crystalline silicon. The perovskite films are typically sandwiched between thin layers of hole and electron transport materials, which efficiently extract photogenerated charges. This affords high-energy conversion efficiencies but results in significant performance and fabrication challenges. Herein we present a simple charge transport layer-free perovskite solar cell, comprising only a perovskite layer with two interdigitated gold back-contacts. Charge extraction is achieved via self-assembled monolayers and their associated dipole fields at the metal-perovskite interface. Photovoltages of ~600 mV generated by self-assembled molecular monolayer modified perovskite solar cells are equivalent to the built-in potential generated by individual dipole layers. Efficient charge extraction results in photocurrents of up to 12.1 mA cm−2 under simulated sunlight, despite a large electrode spacing.

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Section: Resultssupporting

confidence: 76%

Dipole-field-assisted charge extraction in metal-perovskite-metal back-contact solar cells

et al. 2017

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“…Although perovskite solar cells have developed faster progress, the efficiency of perovskite-based (mainly MAPI-based) solid-state photovoltaics is still much lower than the single gap Schokley-Queisser limit. The theoretical maximum efficiency limit has recently predicted in the range of 25–27% based on Shockley-Queissers model 18 , while conversion efficiencies ≈33% can be obtained for the current state of single junction solar cells with a bandgap energy ( E g ) of 1.34 eV 19 . To further explore the potentials and increase the efficiency of perovskites solar cells, a great amount of work has been carried out in the last in the last years.…”

Section: Introductionmentioning

confidence: 99%

Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight

García

Palacios

Menéndez-Proupín

et al. 2018

Sci Rep

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Organic-inorganic hybrid halide perovskites compounds are emerging as new materials with great potential for efficient solar cells. This paper explores the possibility of increasing their photovoltaic efficiency through sub-bandgap absorption by way of the in gap band (IGB) concept. Thus, we assess the formation of an in gap band as well as its effect on the absorption features of Organic-inorganic hybrid halide perovskites CH3NH3PbI3 (MAPI). For this task, we use density functional theory (DFT) as well as many-body perturbation methods along to spin-orbit coupling (SOC) to study structural, energetic and electronic properties of partially Cr-substituted MAPI perovskites (CH3NH3Pb1−xCrxI3). Our results reveal that Cr replacement does not lead to an important cell distortion, while the energetic of the substitution process evidences the possibility of obtaining Cr-substituted perovskite. The analysis of the electronic structure shows that Cr 3d-orbitals induce new electronic states in the host semiconductor bandgap, which fulfill the requirements to be considered as an IGB. Precise many-body perturbation methods in G0W0 approach provided an accurate description on the electronic structures as well as the position of the IGB. In short, Pb replacement by Cr could be useful for improved absorption features through new sub-bandgap transitions across the in gap band.

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“…The compact TiO 2 film serves as ETL on the perovskite device as shown in Figure 3. As earlier stated, hybrid perovskites can support both ETLs AND HTLs 44,45 . In convectional dye‐sensitized solar cells, meso‐superstructured and planar heterojunction solar cells can be synthesized such that the perovskite acts like a light‐absorbing and electron transporting material.…”

Section: Current Status Of Perovskite Solar Cells Modellingmentioning

confidence: 99%

An overview of the mathematical modelling of perovskite solar cells towards achieving highly efficient perovskite devices

et al. 2020

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Summary Researchers have at different times focused on designing perovskite solar cells (PSCs) that are flexible yet highly efficient, to enable the fabrication of portable photovoltaic solar cell (PVSC) devices in large quantities. This upcoming organometal trihalide perovskite has high tendencies of being a highly efficient, yet inexpensive solar cell. This is because the solution processing method is carried out at a reduced temperature and increased solar to electricity conversion efficiency (>25%) obtained within few innovative years. The nanostructured morphology and film quality is essential in obtaining functional power conversion efficiency. It could be a great task for the two characteristics to be present, especially within solutions where very good films are in contact with smooth morphological surfaces. A fast increase in the energy conversion efficiency of these PSCs incorporated with metal halides has been recorded. The next line of research should be to extend the existing models to 3D explicit models of the meso‐structured layer, to verify the 1D effective medium method discussed in the literature. Several models have been discussed to that effect. This review intensively discusses several perovskite models in a bid to understand PSCs. The challenges and future perspectives have also been highlighted.

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Establishing the limits of efficiency of perovskite solar cells from first principles modeling

Cited by 46 publications

References 44 publications

Dipole-field-assisted charge extraction in metal-perovskite-metal back-contact solar cells

Dipole-field-assisted charge extraction in metal-perovskite-metal back-contact solar cells

Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight

An overview of the mathematical modelling of perovskite solar cells towards achieving highly efficient perovskite devices

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