2020
DOI: 10.1002/adfm.201909028
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Nonlinear Work Function Tuning of Lead‐Halide Perovskites by MXenes with Mixed Terminations

Abstract: MXenes are a recent family of 2D materials with very interesting electronic properties for device applications. One very appealing feature is the wide range of work functions shown by these materials, depending on their composition and surface terminations, that can be exploited to adjust band alignments between different material layers. In this work, based on density functional theory calculations, how mixed terminations of F, OH, and/or O affect the work function of Ti 3 C 2 MXene is analyzed in detail, cov… Show more

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Cited by 73 publications
(52 citation statements)
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“…In the photovoltaic fields, many promising materials have emerged with excellent power conversion performance, such as black phosphorus, [289] organicinorganic hybrid perovskite, [290,291] all-inorganic perovskite materials, [292,293] and MXenes. [294] It is of great interest to study whether these materials can also be applied in PEC reactions. However, there exists huge gaps between the photovoltaic and PEC devices.…”
Section: Discussionmentioning
confidence: 99%
“…In the photovoltaic fields, many promising materials have emerged with excellent power conversion performance, such as black phosphorus, [289] organicinorganic hybrid perovskite, [290,291] all-inorganic perovskite materials, [292,293] and MXenes. [294] It is of great interest to study whether these materials can also be applied in PEC reactions. However, there exists huge gaps between the photovoltaic and PEC devices.…”
Section: Discussionmentioning
confidence: 99%
“…In their another work, the authors pointed out that the work function change is nonlinearly dependent on the concentration of MXene surface groups and OH groups have the most substantial tuning effect. [ 66 ] Consequently, perovskite solar cells employing Ti 3 C 2 T x present an average improved PCE from around 15% to about 19% concerning to the references. Later, Zhao et al.…”
Section: Mxenes In Solar Cellsmentioning
confidence: 90%
“…Moreover, it was found that the Ti 3 C 2 T x addition reduces hysteresis in the current density-voltage (J-V) curves and meanwhile enhances long-time exposure stability of the PSCs. Very recently, this group further investigated the MAPbI 3 perovskite/Ti 3 C 2 T x -based MXene interface using density functional theory calculations, and the results show that the interface WF exhibits a strong nonlinear behavior when the relative concentrations of OH-, O-and F-terminating groups are varied, providing a deep insight regarding the energy-level alignment for high-performance device fabrication [63]. Similarly, adding the Ti 3 C 2 T x MXene into HTLs also can improve device performance.…”
Section: Additive In Perovskite Materials Etls/htlsmentioning
confidence: 99%
“…Moreover, the influence of Here, it should also be noted that the previous reports are mainly based on experiments. Accordingly, prediction and optimization of the material properties of MXenes terminated with different functional groups based on theoretical/simulation approaches are necessary for more accurately guiding the experiments [63,[82][83][84].…”
Section: Conclusion and Prospectmentioning
confidence: 99%