Tunable electronic and optical properties of new two-dimensional GaN/BAs van der Waals heterostructures with the potential for photovoltaic applications

Attia, Ali A.; Jappor, Hamad Rahman

doi:10.1016/j.cplett.2019.05.005

Cited by 68 publications

(30 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…25 Combinations of the BAs monolayer and other 2D materials has also been investigated recently, such as BAs/ SnC, 26 BAs/MoSe 2 27 and BAs/GaN. 28 On the other hand, a new graphene-like phosphorus analogue, blue phosphorene (BlueP), was recently synthesized experimentally by molecular beam epitaxial growth. 29 The outstanding properties of BlueP, including its tunable bandgap, [30][31][32] high carrier mobility and high on/off ratio, 33 make BlueP a potential candidate for highperformance nanodevices.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional blue phosphorene–BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

et al. 2021

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

Two-dimensional blue phosphorene–BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

et al. 2021

View full text Add to dashboard Cite

show abstract

“…31 Moreover, the electronic properties of GaN monolayer are very sensitive to other conditions, such as electric eld, 32 surface functionalization 33 and constructing heterostructures. 34,35 These investigations demonstrate that 2D GaN monolayer can be considered as a promising candidate for high-performance optoelectronic and nanoelectronic devices. [36][37][38] GaN is also attempted for photocatalytic water splitting due to its high thermal conductivity and good chemical and thermal stability.…”

Section: Introductionmentioning

confidence: 86%

A first-principles study of electronic structure and photocatalytic performance of GaN–MX₂ (M = Mo, W; X= S, Se) van der Waals heterostructures

et al. 2020

View full text Add to dashboard Cite

show abstract

“…It is also experimentally realized [24], [27]. Moreover, the vdW concept of 2D GaN is widely used as direct-Z scheme type-II bandgap photocatalysts for water splitting [15], [28]- [30]. Some of the shreds of evidence are compiled in TABLE I.…”

Section: Introductionmentioning

confidence: 99%

Potential Visible-Light Driven PtO₂/GaN vdW Hetero-Bilayer Photocatalysts for Water Splitting Using First-Principles

Khan

Islam

et al. 2021

IEEE Access

View full text Add to dashboard Cite

Novel two-dimensional (2D) PtO2/GaN van der Waals (vdW) hetero-bilayers (HBL) are studied here for photocatalytic water splitting (PWS) application under first-principles density functional theory (DFT). We proposed six HBLs due to the atomic orientational variations and two of them are found dynamically stable confirmed by phonon dispersion curves. The two stable HBLs, HBL1, and HBL6 also show negative binding energy depicted by the interlayer distance-dependent binding energy curves. Among them, HBL1 has the lowest binding energy, suggesting the exothermic practicability of the material. Electronically both materials show a visible ranged indirect bandgap of ~2.65 (2.69) eV for HBL 1 (HBL6), lowered by ~2 times compared to their intrinsic constituents (2D PtO2, 2D GaN). The bandgaps also have type-II band orientation, which is highly required for efficient spatial carrier separation in photocatalytic water splitting (PWS) applications. The optical properties of the HBLs were also calculated, and it's found that the HBLs have ~2×10 5 cm -1 of perovskite material-like absorption coefficient in the visible spectrum, a key requirement for efficient photocatalysis. Reflectivity is as low as ~7 % in the visible spectrum, suggesting the low-loss nature of the materials. Photocatalytic band-edges with type-II band alignments show sufficient kinetic overpotential for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in both HBLs, suggesting effective water-splitting capacity. Moreover, we have explored the biaxial strain-induced tunability of the electronic bandgap, absorption coefficients, and photocatalytic band edges. They all found responsive due to homogeneous biaxial strain and show bandgap-lowering, absorption coefficient visible shifting, and band-edges tuning from compressive to tensile strains in the -6 % to +6% range. These studies suggest that the novel PtO2/GaN vdW layered material can be a probable efficient material for visible-lightdriven photocatalytic water-splitting technology.INDEX TERMS 2D PtO2/GaN, hetero-bilayer, Van der Waals (vdW) concept, first-principles density functional theory (DFT), optoelectronic property, photocatalytic water splitting.

show abstract

Tunable electronic and optical properties of new two-dimensional GaN/BAs van der Waals heterostructures with the potential for photovoltaic applications

Cited by 68 publications

References 67 publications

Two-dimensional blue phosphorene–BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

Two-dimensional blue phosphorene–BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

A first-principles study of electronic structure and photocatalytic performance of GaN–MX₂ (M = Mo, W; X= S, Se) van der Waals heterostructures

Potential Visible-Light Driven PtO₂/GaN vdW Hetero-Bilayer Photocatalysts for Water Splitting Using First-Principles

Contact Info

Product

Resources

About

Tunable electronic and optical properties of new two-dimensional GaN/BAs van der Waals heterostructures with the potential for photovoltaic applications

Cited by 68 publications

References 67 publications

Two-dimensional blue phosphorene–BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

Two-dimensional blue phosphorene–BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

A first-principles study of electronic structure and photocatalytic performance of GaN–MX2 (M = Mo, W; X= S, Se) van der Waals heterostructures

Potential Visible-Light Driven PtO₂/GaN vdW Hetero-Bilayer Photocatalysts for Water Splitting Using First-Principles

Contact Info

Product

Resources

About

A first-principles study of electronic structure and photocatalytic performance of GaN–MX₂ (M = Mo, W; X= S, Se) van der Waals heterostructures