Two-dimensional AlXY (X = S, Se, and Y = Cl, Br, I) monolayers: promising photocatalysts for water splitting with high-anisotropic carrier mobilities

Pan, Liuzhan; Zhang, Tian; Hu, Cui-E; Chen, Xiangrong; Geng, Hua-Yun

doi:10.1039/d2ta05346b

Cited by 19 publications

(12 citation statements)

References 67 publications

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“…Moreover, significant differences in the carrier mobilities in either direction for both the monolayers substantiate the claim of easier separation of charge carriers and hence, in turn, a lower recombination rate. It is well-aligned with the previous observations on the C 3 S, AlSCl, AlSBr, AlSI, and AlSeI monolayers. , The significant difference in carrier mobility essentially means that when one type of charge carrier reaches the material–water interface, the other type remains in the original position or far away from the interface. Hence, it reduces the possibility of recombination …”

Section: Resultssupporting

confidence: 90%

“…It is well-aligned with the previous observations on the C 3 S, AlSCl, AlSBr, AlSI, and AlSeI monolayers. 62,63 The significant difference in carrier mobility essentially means that when one type of charge carrier reaches the material−water interface, the other type remains in the original position or far away from the interface. Hence, it reduces the possibility of recombination.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

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Unconventional Anisotropy in Excitonic Properties and Carrier Mobility in Iodine-Based XTeI (X = Ga, In) Monolayers for Visible-Light Photocatalytic Water Splitting

Kishore¹,

Tripathy²,

Sarkar³

2023

J. Phys. Chem. C

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Two-dimensional materials for efficient visible-light-driven photocatalytic water splitting after the era of TiO2 and other metal oxides are scarce. Recent years have witnessed an upsurge in the research of nonoxide semiconductors for overall photocatalytic water splitting. Herein, XTeI (X = Ga, In) monolayers are demonstrated to be stable water-splitting photocatalysts. Merely 0.1 (0.03) V of additional voltage is required to drive the oxidation evolution reaction by the GaTeI (InTeI) monolayer. As these monolayers exhibit a higher valence band position than traditional metal oxides, implying a narrower band gap, they are suitable as efficient visible-light-driven photocatalysts with an absorption coefficient of ∼10–5 cm–1 in the visible range of the solar spectrum. Anisotropic carrier mobilities favor charge separation and reduce their recombination. Exciton properties have been analyzed in-depth via GW approximation. Exciton spatial extension and exciton binding energy are found to exhibit a highly anisotropic nature. The exciton binding energies of GaTeI and InTeI on different substrates, like SiO2 and h-BN, range from ∼14 meV to ∼0.2 eV, which are even smaller than those in TMDs. These facilitate easier charge separation, making them favorable photocatalysts.

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Section: Resultssupporting

confidence: 90%

Section: Mechanical Propertiesmentioning

confidence: 99%

Unconventional Anisotropy in Excitonic Properties and Carrier Mobility in Iodine-Based XTeI (X = Ga, In) Monolayers for Visible-Light Photocatalytic Water Splitting

Kishore¹,

Tripathy²,

Sarkar³

2023

J. Phys. Chem. C

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“…Examining the elastic constants provides a crucial understanding of the different mechanical properties associated with BiSY (Y = I, Br, Cl), such as its stiffness, resistance to deformation, and response under applied mechanical forces. Our calculations adhere to the formulation: 51,52 …”

Section: Resultsmentioning

confidence: 99%

First-principles study on the photocatalytic field of two-dimensional Janus BiSY (Y = I, Br, Cl) monolayers

Ye,

Sharshir,

Wang

et al. 2023

J. Mater. Chem. A

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“…Over the past decade, numerous endeavors have been undertaken to enhance the performance of TE systems, in which the reduction of the dimensionality of bulk material has emerged as one of the most promising strategies. , Therefore, it is of great significance to discover and work on new two-dimensional (2D) materials, for these can be used as emerging TE materials, and pave the way for experimental realization. Since the exfoliation of graphene from bulk graphite in 2004, various 2D materials, including but not limited to transition-metal dichalcogenides (TMDs), group IV–VI, and Mxenes, have attracted tremendous focus due to their versatile significant applications such as electroluminescence, − potential superconductivity, , photocatalytic water splitting, − and TE materials. , However, the TE performance of graphene is really poor due to its large lattice thermal conductivity, , greater than 2000 W/m·K. The TE performance of MX 2 has been widely studied, in which M denotes a transition metal and X belongs to S, Se, and Te. − An exfoliated 2D MoS 2 crystal has been reported to own a power factor as large as 8.5 mW/K 2 ·m at room temperature, which is twice as large as Bi 2 Te 3 …”

Section: Introductionmentioning

confidence: 99%

Four-Phonon Enhanced the Thermoelectric Properties of ScSX (X = Cl, Br, and I) Monolayers

Lü,

Xu,

Zhou

et al. 2024

ACS Appl. Mater. Interfaces

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Recently, the FeOCl-type two-dimensional materials have attracted significant attention owing to their versatile applications in fields such as thermoelectricity and photocatalysis. This study aims to systematically investigate the thermoelectric properties of ScSX (X = Cl, Br, and I) monolayers by a combination of the first-principles calculations and the machine-learning interatomic potential approach. These monolayers are indirect semiconductors with band gaps of 3.22 (ScSCl), 3.27 (ScSBr), and 2.87 eV (ScSI), respectively. The lattice thermal conductivity is decreased by 25.72% (20.90%), 44.05% (40.00%), and 30.96% (34.76%) for ScSCl, ScSBr, and ScSI along the x-axis (y-axis) when the four-phonon scattering is introduced, indicating its important role in phonon transport. Anharmonic phonon scattering yields high Gruneisen parameter and scattering rate values, hence causing these low lattice thermal conductivities. Additionally, the large Seebeck coefficients and electrical conductivities of n-type doped ScSX monolayers contribute to their excellent power factors (24.69, 25.66, and 24.99 mW/K 2 •m for ScSCl, ScSBr and ScSI at 300 K, respectively). Based on the excellent power factor and low thermal conductivity, the maximum values of the figure of merit are calculated to be 2.68, 3.39, and 3.21 for ScSCl, ScSBr, and ScSI monolayers at 700 K, respectively. Our research provides valuable insights into the phonon thermal transport of ScSX monolayers and suggests a promising approach to address high-order anharmonicity.

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Two-dimensional AlXY (X = S, Se, and Y = Cl, Br, I) monolayers: promising photocatalysts for water splitting with high-anisotropic carrier mobilities

Abstract: We here report a new group of two-dimensional (2D) AlXY (X= S, Se and Y = Cl, Br, I) monolayers by means of first-principles calculations. These AlXY monolayers are found...

Cited by 19 publications

References 67 publications

Unconventional Anisotropy in Excitonic Properties and Carrier Mobility in Iodine-Based XTeI (X = Ga, In) Monolayers for Visible-Light Photocatalytic Water Splitting

Unconventional Anisotropy in Excitonic Properties and Carrier Mobility in Iodine-Based XTeI (X = Ga, In) Monolayers for Visible-Light Photocatalytic Water Splitting

First-principles study on the photocatalytic field of two-dimensional Janus BiSY (Y = I, Br, Cl) monolayers

Four-Phonon Enhanced the Thermoelectric Properties of ScSX (X = Cl, Br, and I) Monolayers

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