Ternary sulfides BaLa2S4 and CaLa2S4 as promising photocatalytic water splitting and thermoelectric materials: First-principles DFT calculations

Batouche, M.; Seddik, T.; Vu, Tuan V.; Vo, Dat D.; Tong, Hien D.; Hoat, D.M.; Khyzhun, O.Y.

doi:10.1016/j.ijhydene.2019.06.124

Cited by 21 publications

(4 citation statements)

References 78 publications

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“…These peculiarities for the calculating optical coefficients of the Tl 2 HgGeSe 4 crystal satisfy specific requirements of photocatalysts for water splittings. 84 Additionally, the present computing results reveal the existence of an energy band gap of 1.114 eV, whereas the experimental measurements give E g = 1.28 eV for the Tl 2 HgGeSe 4 crystal. These E g values are within the region for materials that could be applied as thin-film absorbers of solar cell technology.…”

Section: Resultsmentioning

confidence: 50%

“…The above-mentioned peculiar features of the optical constants of Tl 2 HgGeSe 4 suggest that the crystal could be effectively used in optoelectronics. These peculiarities for the calculating optical coefficients of the Tl 2 HgGeSe 4 crystal satisfy specific requirements of photocatalysts for water splittings . Additionally, the present computing results reveal the existence of an energy band gap of 1.114 eV, whereas the experimental measurements give E g = 1.28 eV for the Tl 2 HgGeSe 4 crystal.…”

Section: Resultsmentioning

confidence: 88%

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Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal

Vu,

Khyzhun,

Myronchuk

et al. 2023

Inorg. Chem.

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Tl 2 HgGeSe 4 crystal was successfully, for the first time, synthesized by the Bridgman−Stockbarger technology, and its electronic structure and peculiarities of optical constants were investigated using both experimental and theoretical techniques. The present X-ray photoelectron spectroscopy measurements show that the Tl 2 HgGeSe 4 crystal reveals small moisture sensitivity at ambient conditions and that the essential covalent constituent of the chemical bonding characterizes it. The latter suggestion was supported theoretically by ab initio calculations. The present experiments feature that the Tl 2 HgGeSe 4 crystal is a high-resistance semiconductor with a specific electrical conductivity of σ ∼ 10 −8 Ω −1 cm −1 (at 300 K). The crystal is characterized by p-type electroconductivity with an indirect energy band gap of 1.28 eV at room temperature. It was established that a good agreement with the experiments could be obtained when performing first-principles calculations using the modified Becke−Johnson functional as refined by Tran−Blaha with additional involvement in the calculating procedure of the Hubbard amendment parameter U and the impact of spin−orbit coupling (TB-mBJ + U + SO model). Under such a theoretical model, we have determined that the energy band gap of the Tl 2 HgGeSe 4 crystal is equal to 1.114 eV, and this band gap is indirect in nature. The optical constants of Tl 2 HgGeSe 4 are calculated based on the TB-mBJ + U + SO model.

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Section: Resultsmentioning

confidence: 50%

Section: Resultsmentioning

confidence: 88%

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal

Vu,

Khyzhun,

Myronchuk

et al. 2023

Inorg. Chem.

Self Cite

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“…As revealed by first-principle DFT calculations, these heterostructures exhibit a suitable band structure for visible light absorption, a well-aligned band level for water splitting, and an appropriate electronic structure for favorable electron−hole pair separation. 124 It should be noted that limited studies have been conducted on other types of TMSs as well. In other words, there are still many research gaps and opportunities in constructing novel TMS-based heterostructures for an efficient photocatalytic HER.…”

Section: Recent Advances In Other Ternary Metalmentioning

confidence: 99%

“…Owing to their appealing criteria and huge potential for the photocatalytic HER, more research attention should be directed to La-based TMSs such as BaLa 2 S 4 and CaLa 2 S 4 . As revealed by first-principle DFT calculations, these heterostructures exhibit a suitable band structure for visible light absorption, a well-aligned band level for water splitting, and an appropriate electronic structure for favorable electron–hole pair separation . It should be noted that limited studies have been conducted on other types of TMSs as well.…”

Section: Recent Advances In Other Ternary Metal Sulfidesmentioning

confidence: 99%

Recent Advances in Nanoscale Engineering of Ternary Metal Sulfide-Based Heterostructures for Photocatalytic Water Splitting Applications

Chong

Tan

et al. 2022

Energy Fuels

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Ternary metal sulfides (TMSs) have been widely documented as an important subgroup of semiconducting materials in solar water splitting into hydrogen (H2) fuel. Recently, interest has been rekindled in this specific branch of chalcogenide materials, particularly in the opportune integration of indium-based TMSs with emerging materials such as MXenes, metal–organic frameworks (MOFs), carbon quantum dots (CQDs), carbon nanofibers (CNFs), and metal-like Mo2C for various nanoscale heterojunction formations. In this mini review, recent outstanding advances of TMS-based heterostructures are concisely reviewed. Following an overview of the fundamental rationales of photocatalytic water splitting, a panorama of different indium-based TMSs (ZnIn2S4, CdIn2S4, and CaIn2S4) and their heterostructures (Z-scheme, conventional heterojunction, and Schottky junction) are outlined and discussed in terms of mechanistic insights and water splitting application prospects. On top of that, investigations of other burgeoning TMS-based heterostructures are carried out, followed by recommendations on future prospects of emerging TMS-based materials and the key challenges in practical water splitting. It is believed that this critical mini review is timely to bring new advances of TMS-based heterostructures and acts as a reference toward future endeavors in developing highly efficient and stable photocatalytic systems for H2 generation.

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Is Rb2PtX6 (X = Cl, Br, and I) a promising Pb-free vacancy-ordered double perovskites for photoelectrochemical water splitting applications?

Hemidi,

Seddik,

Benmessabih

et al. 2023

Appl. Phys. A

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Ternary sulfides BaLa2S4 and CaLa2S4 as promising photocatalytic water splitting and thermoelectric materials: First-principles DFT calculations

Cited by 21 publications

References 78 publications

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal

Recent Advances in Nanoscale Engineering of Ternary Metal Sulfide-Based Heterostructures for Photocatalytic Water Splitting Applications

Is Rb2PtX6 (X = Cl, Br, and I) a promising Pb-free vacancy-ordered double perovskites for photoelectrochemical water splitting applications?

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Ternary sulfides BaLa2S4 and CaLa2S4 as promising photocatalytic water splitting and thermoelectric materials: First-principles DFT calculations

Cited by 21 publications

References 78 publications

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl2HgGeSe4 Crystal

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl2HgGeSe4 Crystal

Recent Advances in Nanoscale Engineering of Ternary Metal Sulfide-Based Heterostructures for Photocatalytic Water Splitting Applications

Is Rb2PtX6 (X = Cl, Br, and I) a promising Pb-free vacancy-ordered double perovskites for photoelectrochemical water splitting applications?

Contact Info

Product

Resources

About

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal