Monolayer, Bilayer, and Heterostructures of Green Phosphorene for Water Splitting and Photovoltaics

Kaur, Sumandeep; Kumar, Ashok; Srivastava, Sunita; Tankeshwar, K.; Pandey, Ravindra

doi:10.1021/acs.jpcc.8b08566

Cited by 73 publications

(54 citation statements)

References 44 publications

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“…[32][33][34][35] Following the fact nding journey, many other allotropes/ polytypes of phosphorene viz., red, black, violet, green phosphorene have been realized [36][37][38][39] and some of them have been explored for water splitting application. [40][41][42][43] More recently, a new member of phosphorene polytype was realized through the synthesis of mono-layered honeycomb buckled bluephosphorene (B-phosphorene) on an Au (111) sheet using a molecular beam epitaxial method with black-phosphorous as precursor. 44 It has been reported that a specic dislocation in black phosphorene induces a new structure with zigzag puckering, called B-phosphorene with a characteristic tunable bandgap upto 2 eV.…”

Section: Introductionmentioning

confidence: 99%

Enhanced photocatalytic properties of a chemically modified blue phosphorene

et al. 2021

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Section: Introductionmentioning

confidence: 99%

Enhanced photocatalytic properties of a chemically modified blue phosphorene

et al. 2021

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“…As shown in FIG.4(b), the work function was in the range of 4.64˜6.02 eV for the ZGPNRs with the pristine ribbons having the lowest values. The calculated work function for the 2D monolayer of GP was 5.25 eV [41]. Since a controlled work function helps to promote the efficiency of charge transportation and photovoltaic conversion, the ZGPNRs are expect to have potential applications in photoelectro-catalyst.…”

Section: Methodsmentioning

confidence: 99%

Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons

Chi¹,

Ma²,

Peng³

2020

J. Phys.: Condens. Matter

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First principles density-functional theory calculations were performed to investigate quantum confinement and edge effects on the electronic properties of zigzag green phosphorene nanoribbons (ZGPNRs) with edge chemical species including H, OH, F, Cl, O, and S for the ribbons width in the range of 0.5˜3.7 nm. The ZGPNRs were obtained from the relaxed two-dimensional (2D) green phosphorene monolayer with different cutting strategies and the most energetically favorable ribbon configuration was selected for further exploration of the size and edge effects. It was found that the electronic properties of the ZGPNRs are strongly associated with the ribbon width and edge chemical species. They show either semiconducting or metallic features depending on the edge functionalization species. The ZGPNRs show semiconducting behavior with the edge species of H, OH, F, or Cl (Group I), while exhibit metallic characteristics with pristine or O, S edges (Group II). The conduction band minimum (CBM) and valence band maximum (VBM) of the ZGPNRs with the Group I edge are primarily located at the inner P atoms and the edge P and functionalization atoms have little contribution. However, for the Group II edge, the electronic bands crossing the Fermi level are dominantly contributed by the edge atoms. It was also found that the band gap and work function of the ZGPNRs are tunable by varying ribbon width and edge functionalization species.

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“…After the discovery of graphene, there have been significant advances in synthesis and characterization of novel 2D materials, including Boron based (h-BN, borophenes) [ 28 ], Group IV (Silicene, Germanene, Stanene) [ 29 ], Group V (Phosphorene, Arsenene, Antimonene) [ 30 ], Group IVA-VIA (SnO, SnS 2 , SnSe 2 ) [ 31 ], Group III-IV (GaS, GaSe) and Transitional Metal-based (Metal Carbides, Mxenes) and 2D perovskites materials [ 32 ]. Subsequently, the research into these 2D materials and their composites and heterostructures for photocatalytic water-splitting has been initiated by researchers [ 33 , 34 , 35 ].…”

Section: Introductionmentioning

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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Monolayer, Bilayer, and Heterostructures of Green Phosphorene for Water Splitting and Photovoltaics

Cited by 73 publications

References 44 publications

Enhanced photocatalytic properties of a chemically modified blue phosphorene

Enhanced photocatalytic properties of a chemically modified blue phosphorene

Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons

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

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