Anisotropic Interlayer Exciton in GeSe/SnS van der Waals Heterostructure

Maity, Nikhilesh; Srivastava, Pooja; Mishra, Himani; Shinde, Ravindra; Singh, Abhishek K.

doi:10.1021/acs.jpclett.0c03469

Cited by 17 publications

(15 citation statements)

References 43 publications

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“…They also mitigate the viability of charge carrier recombination by reducing the distance required for photogenerated electrons and holes for reaching the active sites. Among 2D materials, transition metal chalcogenides 4,5 , and carbon nitrides 6,7 have been widely investigated. The other notable 2D materials to exhibit promising photocatalytic properties are the 2D layered double hydroxides (LDHs) 8,9 .…”

Section: Introductionmentioning

confidence: 99%

Chemical hardness-driven interpretable machine learning approach for rapid search of photocatalysts

Kumar

Singh

2021

npj Comput Mater

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Strategies combining high-throughput (HT) and machine learning (ML) to accelerate the discovery of promising new materials have garnered immense attention in recent years. The knowledge of new guiding principles is usually scarce in such studies, essentially due to the ‘black-box’ nature of the ML models. Therefore, we devised an intuitive method of interpreting such opaque ML models through SHapley Additive exPlanations (SHAP) values and coupling them with the HT approach for finding efficient 2D water-splitting photocatalysts. We developed a new database of 3099 2D materials consisting of metals connected to six ligands in an octahedral geometry, termed as 2DO (octahedral 2D materials) database. The ML models were constructed using a combination of composition and chemical hardness-based features to gain insights into the thermodynamic and overall stabilities. Most importantly, it distinguished the target properties of the isocompositional 2DO materials differing in bond connectivities by combining the advantages of both elemental and structural features. The interpretable ML regression, classification, and data analysis lead to a new hypothesis that the highly stable 2DO materials follow the HSAB principle. The most stable 2DO materials were further screened based on suitable band gaps within the visible region and band alignments with respect to standard redox potentials using the GW method, resulting in 21 potential candidates. Moreover, HfSe2 and ZrSe2 were found to have high solar-to-hydrogen efficiencies reaching their theoretical limits. The proposed methodology will enable materials scientists and engineers to formulate predictive models, which will be accurate, physically interpretable, transferable, and computationally tractable.

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Section: Introductionmentioning

confidence: 99%

Chemical hardness-driven interpretable machine learning approach for rapid search of photocatalysts

Kumar

Singh

2021

npj Comput Mater

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“…Finally, we carried out the Bethe−Salpeter equation (BSE) calculations on top of G0W0 in order to get the information on excitonic effects in the optical absorption using the Tamm-Dancoff approximation. 68 The frequency dependent macroscopic dielectric function by BSE is given by the equation 69…”

Section: ■ Methodsmentioning

confidence: 99%

“…The frequency dependent macroscopic dielectric function by BSE is given by the equation where φ cv S and E S are the excitonic wave function and energy, respectively for the excitonic state S. is the polarization vector and is the velocity operator between conduction and valence energy state. The BSE only give the information on direct transition.…”

Section: Methodsmentioning

confidence: 99%

Strain-Modulated Interlayer Charge and Energy Transfers in MoS₂/WS₂ Heterobilayer

Kim

Maity

Kim

et al. 2022

ACS Appl. Mater. Interfaces

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Excitonic properties in 2D heterobilayers are closely governed by charge transfer (CT) and excitonic energy transfer (ET) at van der Waals interfaces. Various means have been employed to modulate the interlayer CT and ET, including electrical gating and modifying interlayer spacing, but with limited extent in their controllability. Here, we report a novel method to modulate these transfers in the MoS 2 /WS 2 heterobilayer by applying compressive strain under hydrostatic pressure. Raman and photoluminescence measurements, combined with density functional theory calculations, show pressure-enhanced interlayer interaction of the heterobilayer. Heterobilayer-to-monolayer photoluminescence intensity ratio (η) of WS 2 decreases by five times up to ≈4 GPa, suggesting enhanced ET, whereas it increases by an order of magnitude at higher pressures and reaches almost unity. Theoretical calculations show that orbital switching and charge transfers in the heterobilayer's hybridized conduction band are responsible for the non-monotonic modulation of the transfers. Our findings provide a compelling approach toward effective mechanical control of CT and ET in 2D excitonic devices.

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“…Maity et al demonstrated that GeSe/SnS van der Waals heterostructures can produce linear polarization and interlayer exciton binding states. Also, the control of such interlayer exciton energies could enable their application in optoelectronics and optical quantum computers …”

Section: Introductionmentioning

confidence: 99%

“…18 interlayer exciton energies could enable their application in optoelectronics and optical quantum computers. 19 GaN is very suitable for gas sensors due to its excellent electronic properties. 20−22 For example, when Ga 12 N 12 nanoclusters are used as gas sensors for the detection of NO, NO 2 , and HCN, they exhibit an outstanding sensing performance.…”

Section: ■ Introductionmentioning

confidence: 99%

Recycled Bifunctional Heterostructure Material: g-GaN/SnS for Photocatalytic Decomposition of Water and Efficient Detection of NO₂

et al. 2022

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Recently, the energy crisis and environmental pollution problems have become increasingly severe. There is an urgent need to develop a class of multifunctional materials that can both produce clean energy and detect harmful gases. Herein, we propose a g-GaN/SnS heterostructure and explored its dual-optimal performance in photocatalytic hydrogen production and gas detection. Our results demonstrated that the g-GaN/SnS heterostructure has a suitable type II band alignment and excellent absorption in the visible range, which both indicate its potential application in photocatalysis. Furthermore, when the g-GaN/SnS heterostructure acted as a gas detection material, it was consistently susceptible to NO2 gas molecules, according to charge transfer. Additionally, it has a very suitable material recovery time (∼0.5 h) when used for NO2 detection, illustrating the recyclability of the material. Interestingly, the applied electric field of −0.4 V/Å can greatly increase the absorption coefficient in the visible range to 150% of the original. Also, the applied electric field of 0.6 V/Å can substantially enhance the gas detection sensitivity by 27% compared to the case without the electric field. Thus, the g-GaN/SnS heterostructure we proposed not only has the advantage of being bifunctional but also has the potential to be recycled.

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Anisotropic Interlayer Exciton in GeSe/SnS van der Waals Heterostructure

Cited by 17 publications

References 43 publications

Chemical hardness-driven interpretable machine learning approach for rapid search of photocatalysts

Chemical hardness-driven interpretable machine learning approach for rapid search of photocatalysts

Strain-Modulated Interlayer Charge and Energy Transfers in MoS₂/WS₂ Heterobilayer

Recycled Bifunctional Heterostructure Material: g-GaN/SnS for Photocatalytic Decomposition of Water and Efficient Detection of NO₂

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Anisotropic Interlayer Exciton in GeSe/SnS van der Waals Heterostructure

Cited by 17 publications

References 43 publications

Chemical hardness-driven interpretable machine learning approach for rapid search of photocatalysts

Chemical hardness-driven interpretable machine learning approach for rapid search of photocatalysts

Strain-Modulated Interlayer Charge and Energy Transfers in MoS2/WS2 Heterobilayer

Recycled Bifunctional Heterostructure Material: g-GaN/SnS for Photocatalytic Decomposition of Water and Efficient Detection of NO2

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Product

Resources

About

Strain-Modulated Interlayer Charge and Energy Transfers in MoS₂/WS₂ Heterobilayer

Recycled Bifunctional Heterostructure Material: g-GaN/SnS for Photocatalytic Decomposition of Water and Efficient Detection of NO₂