First-principles study on electronic structure of GaS/Mg(OH)₂ heterostructure

Acta Physica Sinica, Год журнала: 2024, Номер 73(13), С. 137103 - 137103

Опубликована: Янв. 1, 2024

Constructing Type-II heterostructure is an effective scheme to tailor the electronic structure and improve application performance. Motivated by recently successful syntheses of Mg(OH)₂ GaS monolayers, we investigate stability, electronic, optical properties GaS/Mg(OH)₂ using density functional theory method. The calculated results show that easily constructed due its small lattice mismatch, negative binding energy, thermodynamic stability. Compared with monolayer materials, has a band gap effectively decreases 2.021 eV structure, facilitating spatial separation photo-generated carriers where electrons are localized in holes reside monolayers. built-in electric field induced interlayer charge transfer points from monolayer, which can further suppress recombination electron-hole pairs. Under biaxial strain, valance maximum conduction minimum shift downward direction different extents, resulting obvious change gap, reaching about 0.5 eV. Furthermore, be transformed indirect semiconductor into direct under tensile while maintains structure. Additionally, edge positions also adjusted cross redox potentials water decomposition at pH = 0–7. light absorption spectra stronger capability than constituent Especially, redshift phenomenon strain 3%. These findings indicate wide range applications optoelectronics tunable properties, provides some valuable insights for future research.

Язык: Английский

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Study on electronic, optical and photocatalytic properties of vdW heterostructures based on SnS2 and Janus PtSSe monolayers

Solid State Communications, Год журнала: 2024, Номер 390, С. 115621 - 115621

Опубликована: Окт. 1, 2024

Язык: Английский

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Two-dimensional SnS2/ZrSi2N4 van der Waals heterojunction as a spontaneously enhanced hydrogen evolution photocatalyst

Materials Today Communications, Год журнала: 2024, Номер 41, С. 110816 - 110816

Опубликована: Окт. 30, 2024

Язык: Английский

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First Principle Study on the Z-Type Characteristic Modulation of GaN/g-C3N4 Heterojunction

Molecules, Год журнала: 2024, Номер 29(22), С. 5355 - 5355

Опубликована: Ноя. 14, 2024

This study investigates the stability, electronic structure, and optical properties of GaN/g-C3N4 heterojunction using plane wave super-soft pseudopotential method based on first principles. Additionally, an external electric field is employed to modulate band structure GaN/g-C3N4. The computational results demonstrate that this possesses a direct gap classified as type II heterojunction, where intrinsic formed at interface effectively suppresses carrier recombination. When intensity (E) falls below −0.1 V/Å includes V/Å, or exceeds 0.2 undergoes transition from superior Z-scheme, leading significant enhancement in rate separation photogenerated carriers augmentation its redox capability. Furthermore, introduction positive induces redshift absorption spectrum, broadening light range heterojunction. aforementioned findings can be precisely tuned by applying field, thereby facilitating highly efficient utilization photocatalysis.

Язык: Английский

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Investigation on properties of CuI/InSe heterojunction with Z–alignment for photocatalytic water splitting

Materials Today Communications, Год журнала: 2024, Номер unknown, С. 111142 - 111142

Опубликована: Ноя. 1, 2024

Язык: Английский

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Design of Cus@Srtio3 S-Scheme Heterojunction with Wide Spectral Response for Enhanced Photocatalytic H2 Generation

Опубликована: Янв. 1, 2024

Язык: Английский

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