Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting

Maibam, Ashakiran; Chakraborty, Debalina; Joshi, Krati; Krishnamurty, Saïlaja

doi:10.1039/d0nj03950k

Cited by 12 publications

(6 citation statements)

References 111 publications

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“…The ZBPNR device is composed of heat source (left electrode), cold source (right electrode), and central scattering region, as shown in figure 1(a). And the relaxed lattice constant of blue phosphorus (BlueP) is a = b = 3.28 Å, and the buckling height of two layers of phosphorus atoms in the relaxed singlelayer BlueP is 1.24 Å, which are in consistent with the previous reports [36,38,39].…”

Section: Models and Computational Methodssupporting

confidence: 87%

“…Three different models have been proposed: two edges of ZBPNR are oxidized (2O-ZBPNR) and hydrogenated (2H-ZBPNR), one edge is oxidized, and the other is hydrogenated (HO-ZBPNR). Meanwhile, the length of the ZBPNR chain is replaced by the n, and the m represents the size of the unit cell in the z-direction in figure 1(a) [35,36]. In our models, the number of n and m are six in ZBPNR, and the width of the central scattering region of ZBPNR is 19.67 Å.…”

Section: Models and Computational Methodsmentioning

confidence: 99%

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Edge passivation oxidation-enhanced spin caloritronics in zigzag blue phosphorus nanoribbons

Wang

et al. 2023

J. Phys. D: Appl. Phys.

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In this study, the spin caloritronics of zigzag blue phosphorus nanoribbons (ZBPNRs) with edge hydrogenation and oxidation were studied using first-principles calculations and the non-equilibrium Green's function method (NEGF). Three different cases were considered: two edges of the ZBPNR were oxidized (2O-ZBPNR) and hydrogenated (2H-ZBPNR), one edge was oxidized, and the other was hydrogen-bonded (HO-ZBPNR). Our results show that a perfect thermal spin filtering effect (SFE) and a negative differential thermoelectric resistance (NDTR) can be observed in structures with both 2O-ZBPNR and HO-ZBPNR, whereas these features were not found for 2H-ZBPNR. Furthermore, we confirmed that edge oxygen atoms offer different transport pathways for spin-up and spin-down states, leading to thermal SFE, and devices with oxygen-passivated ZBPNRs exhibit strong spin figures of merit (~38) and large spin Seebeck coefficients (~9 mV/K).

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Section: Models and Computational Methodssupporting

confidence: 87%

Section: Models and Computational Methodsmentioning

confidence: 99%

Edge passivation oxidation-enhanced spin caloritronics in zigzag blue phosphorus nanoribbons

Wang

et al. 2023

J. Phys. D: Appl. Phys.

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“…Nevertheless, realistically several challenges remain; the first is the non-negligible interaction of the 1D P chains with the Ag substrate. This can be overcome by hydrogenation of the P chains 39 , 57 or growth on a thin NaCl layer 56 . In these two examples, one can anticipate the P chains to show a direct electronic band gap.…”

Section: Resultsmentioning

confidence: 99%

Flat epitaxial quasi-1D phosphorene chains

et al. 2021

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The emergence of peculiar phenomena in 1D phosphorene chains (P chains) has been proposed in theoretical studies, notably the Stark and Seebeck effects, room temperature magnetism, and topological phase transitions. Attempts so far to fabricate P chains, using the top-down approach starting from a few layers of bulk black phosphorus, have failed to produce reliably precise control of P chains. We show that molecular beam epitaxy gives a controllable bottom-up approach to grow atomically thin, crystalline 1D flat P chains on a Ag(111) substrate. Scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and density functional theory calculations reveal that the armchair-shaped chains are semiconducting with an intrinsic 1.80 ± 0.20 eV band gap. This could make these P chains an ideal material for opto-electronic devices.

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“…Designing nanoribbons (NRs) for photocatalytic water-splitting by modifying their edges is a new technique for enhancing photocatalytic efficiency [ 259 , 260 ]. According to a quantitative analysis of the Gibbs free energy of hydrogen (H*) adsorption/desorption, edges play a dominating role in triggering the photocatalytic process [ 261 , 262 , 263 ]. Yang et al [ 264 ] present a novel approach for edge-modified phosphorene nanoribbons (PNRs) as very effective photocatalysts.…”

Section: Edge-modification In Nanoribbonsmentioning

confidence: 99%

Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective

et al. 2022

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Splitting of water with the help of photocatalysts has gained a strong interest in the scientific community for producing clean energy, thus requiring novel semiconductor materials to achieve high-yield hydrogen production. The emergence of 2D nanoscale materials with remarkable electronic and optical properties has received much attention in this field. Owing to the recent developments in high-end computation and advanced electronic structure theories, first principles studies offer powerful tools to screen photocatalytic systems reliably and efficiently. This review is organized to highlight the essential properties of 2D photocatalysts and the recent advances in the theoretical engineering of 2D materials for the improvement in photocatalytic overall water-splitting. The advancement in the strategies including (i) single-atom catalysts, (ii) defect engineering, (iii) strain engineering, (iv) Janus structures, (v) type-II heterostructures (vi) Z-scheme heterostructures (vii) multilayer configurations (viii) edge-modification in nanoribbons and (ix) the effect of pH in overall water-splitting are summarized to improve the existing problems for a photocatalytic catalytic reaction such as overcoming large overpotential to trigger the water-splitting reactions without using cocatalysts. This review could serve as a bridge between theoretical and experimental research on next-generation 2D photocatalysts.

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Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting

Abstract: 1D phosphorene nanoribbon edges activating water molecules under sunlight.

Cited by 12 publications

References 111 publications

Edge passivation oxidation-enhanced spin caloritronics in zigzag blue phosphorus nanoribbons

Edge passivation oxidation-enhanced spin caloritronics in zigzag blue phosphorus nanoribbons

Flat epitaxial quasi-1D phosphorene chains

Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective

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