Prediction of two-dimensional AlBrSe monolayer as a highly efficient photocatalytic for water splitting

Tareq, Suhad; Almayyali, Ali Obies Muhsen; Jappor, Hamad Rahman

doi:10.1016/j.surfin.2022.102020

Cited by 24 publications

(8 citation statements)

References 69 publications

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“…A strong in‐plane and vertical piezoelectric effect has been investigated by Dong et al [ 25 ] The optoelectronic and photocatalytic properties can be significantly tuned by applying strain. For instance, the electronic and photocatalytic properties have been altered in monolayer PdPSeX (X = O, S, and Te), [ 26 ] AlBrSe, [ 27 ] and ZnI 2 /CdS heterostructure. [ 28 ] After the tremendous work of Cheiwchanchamnangiij [ 29 ] and Ramasubramaniame, [ 30 ] it is known that the excitonic behavior also plays a vital role in determining the physical properties of TMDs.…”

Section: Introductionmentioning

confidence: 99%

Janus MoSO and MoSSe Monolayers: A Promising Material for Solar Cells and Photocatalytic Applications

Waheed

Asghar

Ahmad

et al. 2022

Physica Status Solidi (b)

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The optoelectronic properties and device absorption efficiencies of MoSO and MoSSe Janus monolayer have been investigated using the first‐principles calculations. It is revealed that the MoSO and MoSSe possess a semiconducting behavior with a bandgap of 1.61 eV (indirect) and 2.00 eV (direct), which is ideal for effective light absorption. The device absorption efficiency of the MoSO and MoSSe family has been calculated for the first time and it is found that this family has strongest absorption (90%) ranging from infrared to ultraviolet region of the light spectrum. Furthermore, they are an ideal contender for the top cell in tandem design due to their broader bandgap and high device absorption efficiency. This family also keeps a suitable band edge alignment with the water redox potentials. Thus, strong absorption efficiency and desirable photocatalytic property for splitting water make MoSO and MoSSe an efficient candidate for optoelectronic devices, photocatalysis, and solar cell applications.

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Section: Introductionmentioning

confidence: 99%

Janus MoSO and MoSSe Monolayers: A Promising Material for Solar Cells and Photocatalytic Applications

Waheed

Asghar

Ahmad

et al. 2022

Physica Status Solidi (b)

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“…The position of the first energy peaks in the spectra is calculated using the 11 highest valence bands and 11 lowest conduction bands. [23,25,26,37] 3. Results and Discussion 3.1.…”

Section: Computational Detailsmentioning

confidence: 99%

Enhanced Device Absorption Efficiency and Photocatalytic Response of Monolayer PtX₂ (X = S, Se, Te) for Photocatalysis and Solar Cell Applications

Waheed

Ullah

Shin

et al. 2023

Physica Status Solidi (b)

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Using density functional theory, the electronic and optical properties of monolayer platinum dichalcogenides (PtX2) are calculated. It is observed that PtS2, PtSe2, and PtTe2 have indirect bandgap of 2.70, 1.94, and 0.82 eV, respectively, indicating their potential in light harvesting. According to the calculated absorption spectra, PtX2 (X = S, Se, Te) absorbs the light extremely well in the visible range (300–700 nm), implying potential as third‐generation solar absorber in tandem configuration. The calculated device absorption efficiency increases above 90% at smaller wavelengths (300–350 nm). As a result, strong absorption across the entire light spectrum, from visible to UV, is exhibited. Interestingly, the top cell in tandem architecture requires a wider bandgap and strong device absorption efficiency, and these conditions are perfectly fulfilled by the materials PtS2 and PtSe2. The narrower gap (0.82 eV) and strong absorption of PtTe2 make it an excellent candidate for bottom cell in tandem architecture. Furthermore, it is observed that PtX2 family is useful for oxidizing H2O into O2 but fails to reduce H+ to H2. Thus, suitable bandgap, photocatalytic property for splitting water, and strong absorption efficiency make PtX2 an efficient candidate for application in optoelectronic devices, photocatalysis, and solar cells.

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“…Atomically thin 2D materials, which triggered intriguing electronic, optical, magnetic and other quantum properties, have received extensive attention since the discovery of graphene [1][2][3][4][5][6]. Numerous experimental and theoretical efforts were devoted to exploring intrinsic 2D ferromagnetic (FM) materials on account of they are promising candidates for atomically thin and multifunctional devices in the fields of valleytronics, twistronics and spintronics [7][8][9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Electronic phase transition, perpendicular magnetic anisotropy and high Curie temperature in Janus FeClF

Liu

Gao

2023

2D Mater.

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How to enhance the spin polarization, the Curie temperature and the perpendicular magnetic anisotropy (PMA) is very crucial to the applications of 2D magnets in spintronic devices. In this work, based on the experimental FeCl2 flakes and the predicted in-plane magnetic anisotropy (IMA) and lower Curie temperature of FeCl2 monolayer, we use first-principles and Monte Carlo simulation to explore the strain and carrier-doping effects on the electronic and magnetic properties of Janus FeClF monolayer. The structure is stable within -10 % to 2 % biaxial strain. Janus FeClF monolayer can experience transitions from a half-semiconductor to a spin gapless semiconductor around the 6 % compressive strain, and from the IMA to the PMA at the 7 % compressive strain. The super-exchange Fe-F/Cl-Fe interaction induces the ferromagnetic coupling, and the Curie temperature can be considerably enhanced from 56 K to 281 K at the 10 % compressive strain. The half-metallicity can be achieved whether under electron doping or hole doping. The Fe-d orbitals and the spin-orbit coupling interaction between occupied and unoccupied intraorbital states are responsible for the electronic phase transition and the magnetic anisotropy, respectively. Remarkably, the compressive 10 % strain and the 0.02 e doping collectively increase the Curie temperature to near room temperature (286 K). The high spin polarization (exhibiting spin gapless semiconductor and half-metal), the PMA and the near-room-temperature ferromagnetism induced by strain and doping make Janus FeClF a promising candidate for 2D spintronic applications, which will stimulate experimental and theoretical broad studies on this class of Janus monolayers FeXY (X,Y=F, Cl, Br, and X≠Y).

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Prediction of two-dimensional AlBrSe monolayer as a highly efficient photocatalytic for water splitting

Cited by 24 publications

References 69 publications

Janus MoSO and MoSSe Monolayers: A Promising Material for Solar Cells and Photocatalytic Applications

Janus MoSO and MoSSe Monolayers: A Promising Material for Solar Cells and Photocatalytic Applications

Enhanced Device Absorption Efficiency and Photocatalytic Response of Monolayer PtX₂ (X = S, Se, Te) for Photocatalysis and Solar Cell Applications

Electronic phase transition, perpendicular magnetic anisotropy and high Curie temperature in Janus FeClF

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Prediction of two-dimensional AlBrSe monolayer as a highly efficient photocatalytic for water splitting

Cited by 24 publications

References 69 publications

Janus MoSO and MoSSe Monolayers: A Promising Material for Solar Cells and Photocatalytic Applications

Janus MoSO and MoSSe Monolayers: A Promising Material for Solar Cells and Photocatalytic Applications

Enhanced Device Absorption Efficiency and Photocatalytic Response of Monolayer PtX2 (X = S, Se, Te) for Photocatalysis and Solar Cell Applications

Electronic phase transition, perpendicular magnetic anisotropy and high Curie temperature in Janus FeClF

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About

Enhanced Device Absorption Efficiency and Photocatalytic Response of Monolayer PtX₂ (X = S, Se, Te) for Photocatalysis and Solar Cell Applications