Photovoltaic Performance of Lead-Less Hybrid Perovskites from Theoretical Study

Liu, Diwen; Li, Qiaohong; Hu, Jinyu; Sa, Rongjian; Wu, Kechen

doi:10.1021/acs.jpcc.9b02705

Cited by 45 publications

(76 citation statements)

References 60 publications

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“…The calculated band gap at HSE06 functional (1.70 eV) as shown in Figure 2B is in a good agreement with the recent experimental studies (1.9 eV) 14,31 . Previous works have also shown that the band gap of tin halide perovskites at HSE06 level are closer to the experimental band gap values 41,42 . Therefore, we further present the electronic structures of (PEA) 2 SnI 4 perovskite at HSE06 level.…”

Section: Resultssupporting

confidence: 89%

“…To estimate the photovoltaic performance of the studied organic–inorganic hybrid perovskites systems, we have calculated the maximum PCE of hybrid perovskites using the following equation 41,46,47

η = \frac{italicFF \times J_{sc} \times V_{oc}}{P_{italicsum}}

where FF is the fill factor, J sc is the short circuit current density, V oc is the open‐circuit voltage, and P sum is the total incident solar radiation.…”

Section: Resultsmentioning

confidence: 99%

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Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications

Kar¹,

Ghosh²,

Sarkar

et al. 2021

J Comput Chem

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Recently, two‐dimensional organic–inorganic hybrid perovskites have attracted great attention for their outstanding performances in solar energy conversion devices. By using first principles calculations, we explored the structural, electronic and optical properties of recently synthesized (PEA)2PbI4 and (PEA)2SnI4 organic–inorganic hybrid perovskites to understand the photovoltaic performances of these systems. Our study reveals that both the perovskites are direct band gap semiconductors and possess desirable band gap for solar energy absorption. We have further extended our study to fluoro‐, chloro‐, and bromo‐functionalized phenethylammonium (PEA) cations based [X(X = F, Cl, Br)PEA]2A(A = Pb, Sn)I4 perovskite materials. The halogenated benzene moiety confers an ultrahydrophobic character and protects the perovskites from ambient moisture. The halogen functionalized perovskites remain direct band gap semiconductors and all the perovskites show very strong optical absorption (∼7 × 105 cm−1) across UV–visible region. We have further calculated the photo‐conversion efficiency (PCE) of both arene and functionalized arene based perovskites. The halogen‐functionalized PEA‐based perovskites also exhibit high PCE as like pristine ones and finally achieve high PCE of up to 24.30%, making them competitive with other previously reported perovskite‐based photovoltaic devices.

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Section: Resultssupporting

confidence: 89%

η = \frac{italicFF \times J_{sc} \times V_{oc}}{P_{italicsum}}

where FF is the fill factor, J sc is the short circuit current density, V oc is the open‐circuit voltage, and P sum is the total incident solar radiation.…”

Section: Resultsmentioning

confidence: 99%

Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications

Kar¹,

Ghosh²,

Sarkar

et al. 2021

J Comput Chem

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“…For the comparison, the values of t and μ of MAPbI 3 are also given in Table . Our calculated values of t and μ of MAPbI 3 are 0.834 and 0.541, which are the same as those reported by Wu et al The t value of MASnI 3 (0.852) is more close to 1 than that of MAPbI 3 , and the μ value of MASnI 3 (0.509) is less than that of MAPbI 3 . In MASn 1− x Sr x I 3 ( x = 0, 0.25, 0.5, 0.75, 1) perovskites, the tolerance factor decreases and octahedral factor increases as the increase of Sr components.…”

Section: Resultssupporting

confidence: 90%

Effect of Sr substitution on the property and stability of CH₃NH₃SnI₃perovskite: A first‐principles investigation

Jia

Zeng

et al. 2020

Int J Energy Res

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The power conversion efficiency of organic-inorganic hybrid perovskite solar cells (PSCs) has exceeded 25%, but the instability limited their practical applications. In this paper, we report a comprehensive study on a Sn-and Sr-mixed lead-free perovskites, MASn 1−x Sr x I 3 (x = 0, 0.25, 0.5, 0.75, 1), by using the firstprinciples calculations based on the density functional theory. The crystal structures, band gaps, surface properties, and the adsorptions of oxygen and water molecules on the surfaces of the materials were analyzed and discussed. Our results show that the lattice constants and band gaps of MASn 1−x Sr x I 3 become larger with the increase of Sr components. The band gap of MASrI 3 is 4.16 eV, which is too large to be suitable as an efficient photo absorber in the solar cell, but one of the half substituted compounds, MASn 0.5 Sr 0.5 I 3 , has an adequate band gap of 1.37 eV. Both oxygen and water molecules prefer to adsorb on the metal sites (Sn and Sr), and Sr atom has larger attractive ability to oxygen and water molecules than Sn atom. The adsorptions of water on metal atoms are stronger than that of oxygen molecule. The charge transfer from Sn atom to O 2 /H 2 O molecule is larger than that from Sr to the adsorbate in the adsorption process, meaning that Sn atom is easier to be oxidized than Sr atom in the air condition. The adsorption energies for O 2 /H 2 O adsorbed on clean, and H 2 O/O 2 preadsorbed surfaces are comparable, indicating that the already adsorbed molecule does not exclude the upcoming molecule. So, we predict that a stable Sn-and Sr-mixed PSC material with a suitable band gap can be obtained through the substitution of Sn atom in MASnI 3 by Sr atom, and the addition of Sr atom would protect Sn atom from the oxidation to a certain extent. This study is expected to be helpful for further experiments to find new kinds of possible lead-free perovskite materials. K E Y W O R D Sadsorption, first-principles, oxygen, perovskite, surface, water

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“…More recently, Liu et al realized a theoretical study of MAPb 1− x − y Sn x Ge y ‐based PSCs in terms of geometric structure, optoelectronic properties and efficiency through DFT calculations. [ 197 ] According to their calculations, this ternary perovskite should have a better structural stability than classic MAPbI 3 perovskite and also a tunable bandgap that could vary from 0.91 eV for MASnI 3 to 1.77 eV for MAPb 0.75 Ge 0.25 I 3 . After simulating a lot of Pb:Sn:Ge ratio, the authors revealed that the better ratio should be 50:25:25, leading to an efficiency of 23.65%, with a bandgap of 1.37 eV, a J SC of 30.17 mA cm −2 , and a V OC of 0.87 V. The solar cell architecture is yet not indicated, so this Report must be read with care.…”

Section: Other Substitutions For Lead‐less Pscsmentioning

confidence: 99%

Lead‐Less Halide Perovskite Solar Cells

Gollino

Pauporté

2021

Solar RRL

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The rise and commercialization of perovskite solar cells (PSCs) is hindered by the toxicity of lead present in the perovskites used as the solar light absorber. To counter this problem, lead (Pb) can be fully (lead‐free) or partially (lead‐less) replaced by diverse elements. The former compounds suffer from poor efficiency and poor stability, whereas the later appear more promising. Herein, a survey of the methods reported in the literature to reduce Pb content in PSCs to fabricate “lead‐less” (also called “lead‐deficient”) PSCs is offered. First, the comparison of Sn and Pb elements and the partial replacement of Pb by Sn are developed. Then, its substitution by either Ge, Sr, or other alkaline‐earth‐metals, transition metals, and elements from columns 12, 13, and 15 of the periodic table are detailed. The new families of perovskites based on the insertion of organic cations to replace lead and halogen units, namely the “lead‐deficient” and “hollow” halide perovskites are then presented and discussed. Finally, atypical ways to reduce the toxicity of PSCs are presented: perovskite layer thickness reduction via optimization of photon collection, integration of photonic structures, and usage of recycled lead. The current achievements and the outlook of those strategies are presented and discussed.

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Photovoltaic Performance of Lead-Less Hybrid Perovskites from Theoretical Study

Cited by 45 publications

References 60 publications

Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications

Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications

Effect of Sr substitution on the property and stability of CH₃NH₃SnI₃perovskite: A first‐principles investigation

Lead‐Less Halide Perovskite Solar Cells

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Photovoltaic Performance of Lead-Less Hybrid Perovskites from Theoretical Study

Cited by 45 publications

References 60 publications

Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications

Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications

Effect of Sr substitution on the property and stability of CH3NH3SnI3perovskite: A first‐principles investigation

Lead‐Less Halide Perovskite Solar Cells

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Effect of Sr substitution on the property and stability of CH₃NH₃SnI₃perovskite: A first‐principles investigation