Ti3C2Tx-Modified PEDOT:PSS Hole-Transport Layer for Inverted Perovskite Solar Cells

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2022
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Ali, Israt
Faraz Ud Din, Muhammad
Louis, Hitler
Nabi, Ghulam
Gu, Zhi-Gang
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Molecules. MDPI. 2022, 27(21), 7452. eISSN 1420-3049. Available under: doi: 10.3390/molecules27217452
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PEDOT:PSS is a commonly used hole-transport layer (HTL) in inverted perovskite solar cells (PSCs) due to its compatibility with low-temperature solution processing. However, it possesses lower conductivity than other conductive polymers and metal oxides, along with surface defects, limiting its photovoltaic performance. In this study, we introduced two-dimensional Ti3C2Tx (MXene) as an additive in the PEDOT:PSS HTL with varying doping concentrations (i.e., 0, 0.03, 0.05, and 0.1 wt.%) to tune the electrical conductivity of PEDOT:PSS and to modify the properties of the perovskite film atop it. We noted that the grain size of the CH3NH3PbI3 (MAPI3) perovskite layer grown over an optimal concentration of MXene (0.03 wt.%)-doped PEDOT:PSS increased from 250 nm to 400 nm, reducing charge recombination due to fewer grain boundaries. Ultraviolet photoelectron spectroscopy (UPS) revealed increased work function (WF) from 4.43 eV to 4.99 eV with 0.03 wt.% MXene doping, making the extraction of holes easier due to a more favorable energy level alignment with the perovskite. Quantum chemical investigations based on density functional theory (DFT) were conducted at the ωB97XD/6-311++G(d,p) level of theory to provide more insight into the stability, bonding nature, and optoelectronic properties of the PEDOT:PSS–MXene system. The theoretical investigations revealed that the doping of PEDOT:PSS with Ti3C2Tx could cause a significant effect on the electronic properties of the HTL, as experimentally demonstrated by an increase in the electrical conductivity. Finally, the inverted PSCs employing 0.03 wt.% MXene-doped PEDOT:PSS showed an average power conversion efficiency (PCE) of 15.1%, up from 12.5% for a reference PSC employing a pristine PEDOT:PSS HTL. The champion device with a 0.03 wt.% MXene–PEDOT:PSS HTL achieved 15.5% PCE.

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ISO 690ALI, Israt, Muhammad FARAZ UD DIN, Daniele T. CUZZUPE, Azhar FAKHARUDDIN, Hitler LOUIS, Ghulam NABI, Zhi-Gang GU, 2022. Ti3C2Tx-Modified PEDOT:PSS Hole-Transport Layer for Inverted Perovskite Solar Cells. In: Molecules. MDPI. 2022, 27(21), 7452. eISSN 1420-3049. Available under: doi: 10.3390/molecules27217452
BibTex
@article{Ali2022-11-02Modif-59500,
  year={2022},
  doi={10.3390/molecules27217452},
  title={Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>-Modified PEDOT:PSS Hole-Transport Layer for Inverted Perovskite Solar Cells},
  number={21},
  volume={27},
  journal={Molecules},
  author={Ali, Israt and Faraz Ud Din, Muhammad and Cuzzupe, Daniele T. and Fakharuddin, Azhar and Louis, Hitler and Nabi, Ghulam and Gu, Zhi-Gang},
  note={Article Number: 7452}
}
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    <dcterms:abstract xml:lang="eng">PEDOT:PSS is a commonly used hole-transport layer (HTL) in inverted perovskite solar cells (PSCs) due to its compatibility with low-temperature solution processing. However, it possesses lower conductivity than other conductive polymers and metal oxides, along with surface defects, limiting its photovoltaic performance. In this study, we introduced two-dimensional Ti&lt;sub&gt;3&lt;/sub&gt;C&lt;sub&gt;2&lt;/sub&gt;T&lt;sub&gt;x&lt;/sub&gt; (MXene) as an additive in the PEDOT:PSS HTL with varying doping concentrations (i.e., 0, 0.03, 0.05, and 0.1 wt.%) to tune the electrical conductivity of PEDOT:PSS and to modify the properties of the perovskite film atop it. We noted that the grain size of the CH&lt;sub&gt;3&lt;/sub&gt;NH&lt;sub&gt;3&lt;/sub&gt;PbI&lt;sub&gt;3&lt;/sub&gt; (MAPI&lt;sub&gt;3&lt;/sub&gt;) perovskite layer grown over an optimal concentration of MXene (0.03 wt.%)-doped PEDOT:PSS increased from 250 nm to 400 nm, reducing charge recombination due to fewer grain boundaries. Ultraviolet photoelectron spectroscopy (UPS) revealed increased work function (WF) from 4.43 eV to 4.99 eV with 0.03 wt.% MXene doping, making the extraction of holes easier due to a more favorable energy level alignment with the perovskite. Quantum chemical investigations based on density functional theory (DFT) were conducted at the ωB97XD/6-311++G(d,p) level of theory to provide more insight into the stability, bonding nature, and optoelectronic properties of the PEDOT:PSS–MXene system. The theoretical investigations revealed that the doping of PEDOT:PSS with Ti&lt;sub&gt;3&lt;/sub&gt;C&lt;sub&gt;2&lt;/sub&gt;T&lt;sub&gt;x&lt;/sub&gt; could cause a significant effect on the electronic properties of the HTL, as experimentally demonstrated by an increase in the electrical conductivity. Finally, the inverted PSCs employing 0.03 wt.% MXene-doped PEDOT:PSS showed an average power conversion efficiency (PCE) of 15.1%, up from 12.5% for a reference PSC employing a pristine PEDOT:PSS HTL. The champion device with a 0.03 wt.% MXene–PEDOT:PSS HTL achieved 15.5% PCE.</dcterms:abstract>
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