GeSe/MoS2 van der Waal heterostructure a potential photocatalyst candidate for overall water splitting: A DFT study

Shakil, M.; Shehzadi, Iram; Gillani, S.S.A.; Al-Buriahi, M.S.; Katubi, Khadijah Mohammedsaleh; Alrowaili, Z.A.

doi:10.1016/j.physb.2023.415008

Cited by 4 publications

(6 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The lattices and atomic position arrangements for the CrS 3 and GeSe monolayers with the Pc and Pmmn space groups are present in Figure S2, respectively. The optimized lattice parameters of primary cells for the CrS 3 and GeSe monolayers are 5.48/5.48 and 3.87/4.24 Å, respectively, which are in great agreement with the results in the literature . The band structures and the project density of states (PDOS) of the CrS 3 and GeSe monolayers are plotted in Figure S2, which gives direct bandgaps of 2.01 and 1.58 eV, respectively.…”

supporting

confidence: 85%

“…To the best of our knowledge, the GeSe monolayer combined with other monolayers (e.g., HfS 2 27 and MoS 2 28 ) to form heterostructures has been reported in the photocatalytic overall water splitting field and exhibits excellent performance. Moreover, the CrS 3 monolayer has quadrangular pyramid shape structural characteristics, leading to large electrostatic potential differences (Δφ) between the two surfaces and resulting in significant structural differences in the different stacking patterns of the heterostructures containing this monolayer.…”

mentioning

confidence: 99%

“…The optimized lattice parameters of primary cells for the CrS 3 and GeSe monolayers are 5.48/5.48 and 3.87/4.24 Å, respectively, which are in great agreement with the results in the literature. 28 The band structures and the project density of states (PDOS) of the CrS 3 and GeSe monolayers are plotted in Figure S2, which gives direct bandgaps of 2.01 and 1.58 eV, respectively. For the CrS 3 monolayer, the overpotential for HER is only 0.17 eV, while VBM is 0.74 eV lower than the OER potential.…”

mentioning

confidence: 99%

See 2 more Smart Citations

Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS₃/GeSe Heterostructure

Wan,

Yang,

et al. 2023

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

Based on the nonadiabatic molecular dynamics (NAMD) simulations and the first-principles calculations, we explore the overall water-splitting schemes and the photogenerated carrier dynamics for two configurations (CG and C y G) of the CrS3/GeSe van der Waals heterostructures. The photocatalytic direct Z-schemes and carrier migration pathways for hydrogen and oxygen evolution reactions (HER/OER) are constructed based on the electronic properties. The solar-to-hydrogen efficiency (η′STH values) of the schemes can reach 10.60% and 10.17% and further rise under tensile strain. The NAMD results demonstrate similar transfer times of the electron/hole for HER/OER and more rapid electron–hole recombination in CG enables it to be superior to C y G in photocatalytic performance. Moreover, the Gibbs free energy indicates that both the HERs and OERs turn to spontaneously proceed with CG and C y G at pH = 0–12.37 and pH = 2.55–11.01, respectively. These facts reveal that the CrS3/GeSe heterostructure is promising in photocatalytic overall water splitting.

show abstract

supporting

confidence: 85%

mentioning

confidence: 99%

mentioning

confidence: 99%

See 1 more Smart Citation

Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS₃/GeSe Heterostructure

Wan,

Yang,

et al. 2023

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

show abstract

“…It can be seen that VP is a very good candidate for future optoelectronic applications. In addition, GeSe, as an intrinsically p-type semiconductor, has an orthorhombic crystal structure similar to black phosphorene. , According to research, GeSe has a high hole mobility (128 cm 2 V –1 s –1 ) and a high absorption coefficient (10 5 cm –1 ) in the visible region, which makes it a potential material for next-generation photodetection applications. − The construction of heterostructure is expected to maintain the excellent properties of a single material through synergistic effects and complementary advantages.…”

Section: Introductionmentioning

confidence: 99%

Ultralow Dark Current and High On/Off Ratio Photodetector Based on a Two-Dimensional GeSe/VP Heterostructure

Lv,

Feng,

et al. 2024

ACS Appl. Electron. Mater.

View full text Add to dashboard Cite

The potential of two-dimensional heterostructures is promising for the advancement of future electronics and optoelectronics multifunction devices due to their tunable band structure, optical sensitivity, and highly controllable electronic transport behaviors. In this study, we achieved success in creating a photodetector based on a vertically stacked GeSe/violet phosphorus (GeSe/VP) van der Waals heterostructure. The GeSe/VP heterostructure shows a clear gate-tunable rectification behavior, which is attributed to the barrier formed between GeSe and VP. The photodetector based on the GeSe/VP heterostructure shows an ultralow dark current (100 fA) and excellent photoelectric performances with a high on/off ratio (×10 3 ), a fast response time of 166 ms, and a high light responsivity of 5 mA/W for visible light of 435 nm under zero-bias. These results demonstrate that the two-dimensional VP-based heterostructure is expected to develop advanced high-performance photodetectors for nanooptoelectronics in the future.

show abstract

“…There are still many uncertainties about the optical properties and exciton influence of 2D metal-semiconductor heterostructures despite the advances that have been made in this field of study. In recent years, density functional theory (DFT) and maximally localized Wannier functions have become popular tools for first-principles calculations [40]. Researchers have adopted this method to investigate electrical characteristics and interlayer coupling in twisted NbSe 2 /MoS 2 heterobilayers, researchers have adopted this method [6].…”

Section: Introductionmentioning

confidence: 99%

Bandgap engineering and tuning of optoelectronic properties of 2D NbSe₂/MoS₂ heterostructure using first principle computations

Irfan,

Ehsan,

Pang

et al. 2023

Phys. Scr.

View full text Add to dashboard Cite

This study performed first-principles calculations based on density functional theory to study the interlayer electronic and optical properties of NbSe2/MoS2 heterostructures. Bandgap in 2H-MoS2 is often quite large typically around 1.8 eV, showing slow response time and low photoresponsivity (R); however, a slight bandgap variation can improve the properties of semiconducting and conducting heterostructures. Different stacking configurations of the interlayer van der Waals interaction were precisely investigated. Due to their unique properties, atomically thin NbSe2/MoS2 based heterostructures hold great potential for future electronic and optoelectronic devices. LDA, GGA, GGA with SOC, and HSE06 are used to study the monolayers of MoS2, NbSe2, and their T and H stacking structures. Our results demonstrate that the metallic NbSe2 effect on the semi-metallic MoS2 reduces the band gap of MoS2 up to 140 meV. Moreover, these heterostructures exhibit outstanding absorption properties from visible to ultraviolet regions, which makes them ideal candidates for optoelectronic applications, particularly in photodetectors.

show abstract

GeSe/MoS2 van der Waal heterostructure a potential photocatalyst candidate for overall water splitting: A DFT study

Cited by 4 publications

References 50 publications

Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS₃/GeSe Heterostructure

Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS₃/GeSe Heterostructure

Ultralow Dark Current and High On/Off Ratio Photodetector Based on a Two-Dimensional GeSe/VP Heterostructure

Bandgap engineering and tuning of optoelectronic properties of 2D NbSe₂/MoS₂ heterostructure using first principle computations

Contact Info

Product

Resources

About

GeSe/MoS2 van der Waal heterostructure a potential photocatalyst candidate for overall water splitting: A DFT study

Cited by 4 publications

References 50 publications

Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS3/GeSe Heterostructure

Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS3/GeSe Heterostructure

Ultralow Dark Current and High On/Off Ratio Photodetector Based on a Two-Dimensional GeSe/VP Heterostructure

Bandgap engineering and tuning of optoelectronic properties of 2D NbSe2/MoS2 heterostructure using first principle computations

Contact Info

Product

Resources

About

Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS₃/GeSe Heterostructure

Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS₃/GeSe Heterostructure

Bandgap engineering and tuning of optoelectronic properties of 2D NbSe₂/MoS₂ heterostructure using first principle computations