Two-dimensional type-II g-C<sub>3</sub>N<sub>4</sub>/SiP–GaS heterojunctions as water splitting photocatalysts: first-principles predictions

Hu, Lei; Yi, Wencai; Rao, Tongde; Tang, Jianting; Hu, Chuanbo; Yin, Huawei; Hao, Haiyan; Zhang, Lei; Li, Chuanjiang; Li, Tingzhen

doi:10.1039/d0cp01360a

Cited by 12 publications

(10 citation statements)

References 42 publications

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“…While the electronic states above the Fermi level are contributed by Si ( s orbitals) and S atoms ( p orbitals). These results again confirm the type II band alignment of the AB-2 SiS 2 /WSe 2 hetero-bilayer, which can effectively separate the photogenerated holes and electrons [ 46 , 47 , 48 , 49 ]. Owing to the narrower band gap (0.154 and 0.738 eV obtained by GGA-PBE and HSE06, respectively), the electrons are more susceptible to being excited from VBM to CBM when the SiS 2 /WSe 2 heterostructure is exposed to light [ 50 ].…”

Section: Resultssupporting

confidence: 69%

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Guan

Niu

et al. 2020

Nanomaterials

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First-principle calculations based on the density functional theory (DFT) are implemented to study the structural and electronic properties of the SiS2/WSe2 hetero-bilayers. It is found that the AB-2 stacking model is most stable among all the six SiS2/WSe2 heterostructures considered in this work. The AB-2 stacking SiS2/WSe2 hetero-bilayer possesses a type-II band alignment with a narrow indirect band gap (0.154 eV and 0.738 eV obtained by GGA-PBE and HSE06, respectively), which can effectively separate the photogenerated electron–hole pairs and prevent the recombination of the electron–hole pairs. Our results revealed that the band gap can be tuned effectively within the range of elastic deformation (biaxial strain range from −7% to 7%) while maintaining the type-II band alignment. Furthermore, due to the effective regulation of interlayer charge transfer, the band gap along with the band offset of the SiS2/WSe2 heterostructure can also be modulated effectively by applying a vertical external electric field. Our results offer interesting alternatives for the engineering of two-dimensional material-based optoelectronic nanodevices.

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Section: Resultssupporting

confidence: 69%

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Guan

Niu

et al. 2020

Nanomaterials

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“…Interestingly, a transition from an indirect bandgap to a direct bandgap occurs after the monolayer is rolled into a nanotube. As previously reported, 43 the direct band gap in the GaS nanotube should provide a wider range to improve the visible light absorption capacity and thus promote the photocatalytic reaction activity.…”

Section: Resultssupporting

confidence: 55%

Application of GaS nanotubes as efficient catalysts in photocatalytic hydrolysis: a first principles study

Zhao,

Zhu,

Wang

et al. 2024

Phys. Chem. Chem. Phys.

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“…The reduced band gap value allows nanotubes to absorb a wider range of light from the sun compared to a monolayer. Previous studies have also shown that direct band gap is beneficial for photocatalysis [50].…”

Section: Resultsmentioning

confidence: 93%

Janus Ga₂SSe nanotubes as efficient photocatalyst for overall water splitting

Li¹,

Zhao²,

Zhang³

et al. 2022

Nanotechnology

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The use of sunlight to split water into hydrogen and oxygen is one of the important means to solve the current world energy and environmental problems. In this paper, we use density functional theory to predict the photocatalytic performance of Janus Ga2SSe nanotubes (JGSSe NTs) for the first time. The results show that the small formation energy and strain energy ensure that the nanotubes are stable. The JGSSe NTs also exhibit a wider range of visible light absorption than monolayers, and large radius (>26.60 Å) nanotubes all meet the hydrolysis potential. Surprisingly, the JGSSe NT exhibit an estimated hole mobility of up to 2.89×104 cm2 V-1 S-1.All in all, the JGSSe nanotube exhibit low electron-hole recombination rate, high hole mobility, solar absorption in the visible light range and excellent oxidation ability, which is expected to become an outstanding photocatalyst. In addition, the nanotube band gap can be effectively regulated by applying strain. It is hoped that our research will provide meaningful advances in the development of novel and efficient photocatalysts. We hope that our research will provide a possible way to develop novel and efficient photocatalysts.

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Two-dimensional type-II g-C₃N₄/SiP–GaS heterojunctions as water splitting photocatalysts: first-principles predictions

Abstract:
The g-C₃N₄/SiP-α, -β and -γ heterojunctions are all visible-light-driven water splitting photocatalysts with a type-II band alignment.

Cited by 12 publications

References 42 publications

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Application of GaS nanotubes as efficient catalysts in photocatalytic hydrolysis: a first principles study

Janus Ga₂SSe nanotubes as efficient photocatalyst for overall water splitting

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Two-dimensional type-II g-C3N4/SiP–GaS heterojunctions as water splitting photocatalysts: first-principles predictions

Abstract: The g-C3N4/SiP-α, -β and -γ heterojunctions are all visible-light-driven water splitting photocatalysts with a type-II band alignment.

Cited by 12 publications

References 42 publications

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Application of GaS nanotubes as efficient catalysts in photocatalytic hydrolysis: a first principles study

Janus Ga2SSe nanotubes as efficient photocatalyst for overall water splitting

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Product

Resources

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Two-dimensional type-II g-C₃N₄/SiP–GaS heterojunctions as water splitting photocatalysts: first-principles predictions

Abstract:
The g-C₃N₄/SiP-α, -β and -γ heterojunctions are all visible-light-driven water splitting photocatalysts with a type-II band alignment.

Janus Ga₂SSe nanotubes as efficient photocatalyst for overall water splitting