Germanene/2D-SiC van der Waals heterobilayer: Structural features and tunable electronic properties

Islam, Md. Sherajul; Mojumder, Md. Rayid Hasan; Ferdous, Naim; Park, Jeongwon

doi:10.1016/j.mtcomm.2020.101718

Cited by 23 publications

(17 citation statements)

References 77 publications

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“…We obtained 1.847 Å for the bond length and 3.138 Å for the lattice constant for the SiC monolayer. These findings match closely with the previous results 21 , 57 , 58 . We considered three different stacking patterns by placing a 2 × 2 2D-GeC ( = = 6.276 Å) layer above a 2 × 2 2D-SiC ( = = 6.492 Å) monolayer with different configurations.…”

Section: Resultssupporting

confidence: 94%

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Islam

Mitul

et al. 2021

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The photocatalytic characteristics of two-dimensional (2D) GeC-based van der Waals heterobilayers (vdW-HBL) are systematically investigated to determine the amount of hydrogen (H2) fuel generated by water splitting. We propose several vdW-HBL structures consisting of 2D-GeC and 2D-SiC with exceptional and tunable optoelectronic properties. The structures exhibit a negative interlayer binding energy and non-negative phonon frequencies, showing that the structures are dynamically stable. The electronic properties of the HBLs depend on the stacking configuration, where the HBLs exhibit direct bandgap values of 1.978 eV, 2.278 eV, and 2.686 eV. The measured absorption coefficients for the HBLs are over ~ 105 cm−1, surpassing the prevalent conversion efficiency of optoelectronic materials. In the absence of external strain, the absorption coefficient for the HBLs reaches around 1 × 106 cm−1. With applied strain, absorption peaks are increased to ~ 3.5 times greater in value than the unstrained HBLs. Furthermore, the HBLs exhibit dynamically controllable bandgaps via the application of biaxial strain. A decrease in the bandgap occurs for both the HBLs when applied biaxial strain changes from the compressive to tensile strain. For + 4% tensile strain, the structure I become unsuitable for photocatalytic water splitting. However, in the biaxial strain range of − 6% to + 6%, both structure II and structure III have a sufficiently higher kinetic potential for demonstrating photocatalytic water-splitting activity in the region of UV to the visible in the light spectrum. These promising properties obtained for the GeC/SiC vdW heterobilayers suggest an application of the structures could boost H2 fuel production via water splitting.

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Section: Resultssupporting

confidence: 94%

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Islam

Mitul

et al. 2021

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“…The SiC/AlN van der Waals bilayer heterostructure (vdWBH) is achieved through staking the primitive cell of the monolayer AlN above the primitive cell of 2D-SiC. Our calculation yielded the lattice constants of 3.094 Å and 3.126 Å for SiC and AlN, respectively, which are in excellent agreement with the previous theoretical and experimental results 46,47,50,[64][65][66][67][68][69][70][71] . Accordingly, a small lattice mismatch (LMM) of ~ 1.02% is present between the SiC and AlN monolayers, as obtained using the formula LMM = a SiC −a AlN 0.5×(a SiC + a AlN ) × 100% , where a SiC and a AlN are the optimized lattice constants of the 2D-SiC and 2D-AlN, respectively.…”

Section: Resultssupporting

confidence: 86%

Two-dimensional SiC/AlN based type-II van der Waals heterobilayer as a promising photocatalyst for overall water disassociation

Ferdous

Islam

Biney

et al. 2022

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Two-dimensional (2D) van der Waals (vdW) heterostructures made by vertical assembling of two different layers have drawn immense attention in the photocatalytic water disassociation process. Herein, we suggest a novel 2D/2D vdW heterobilayer consisting of silicon carbide (SiC) and aluminum nitride (AlN) as an exciting photocatalyst for solar-to-hydrogen conversion reactions using first-principles calculations. Notably, the heterostructure presents an inherent type-II band orientation wherein the photogenic holes and electrons are spatially separated in the SiC layer and the AlN layer, respectively. Our results indicate that the SiC/AlN heterostructure occupies a suitable band-gap of 2.97 eV which straddles the kinetic overpotentials of the hydrogen production reaction and oxygen production reaction. Importantly, the built-in electric field at the interface created by substantial charge transfer prohibits carrier recombination and further improves the photocatalytic performance. The heterostructure has an ample absorption profile ranging from the ultraviolet to the near-infrared regime, while the intensity of the absorption reaches up to 2.16 × 105 cm−1. In addition, external strain modulates the optical absorption of the heterostructure effectively. This work provides an intriguing insight into the important features of the SiC/AlN heterostructure and renders useful information on the experimental design of a novel vdW heterostructure for solar energy-driven water disassociation with superior efficiency.

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“…[37][38][39] Further, calculation studies have shown the benefits of combining germanene and SiC layers to tune the electronic properties of Ge-based derivatives. [40] Consequently, engineering robust organic-inorganic 2D-Ge heterostructures employing covalent chemistry would be a fruitful path toward devising advanced 2D-Ge materials/ devices for task-specific applications.…”

Section: Introductionmentioning

confidence: 99%

Synthetic Nanoarchitectonics of Functional Organic–Inorganic 2D Germanane Heterostructures via Click Chemistry

et al. 2022

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counterparts, resulting in outstanding physicochemical characteristics.Concretely, germanene (the germanium analog of mainstream graphene) and its saturated forms-obtained by topochemical deintercalation of bulkier Ca 2 Ge into 2D germanane (2D-Ge) derivatives where each Ge atom is covalently bonded to a terminal ligand (e.g., H, CH 3 , or CH 2 CHCH 2 )-have recently attracted particular attention since they exhibit similar promising electronic features to graphene. [15][16][17] In addition, the fact that its bandgap can be easily modulated by tailoring the tethered terminal ligand has further stimulated interest in the synthesis of 2D-Ge derivatives, which present themselves as ideal candidates for a variety of (opto)electronic tasks, including bio-sensing, energy storage and conversion, catalysis, and beyond. [4,[18][19][20][21] Albeit being a very promising material, the vast majority of works involving 2D-Ge derivatives are mainly focused on either developing computational studies or discussing fundamental aspects, with minimum emphasis on their experimental implementation. [21,22] Consequently, there is enough room for realizing functional 2D-Ge-based materials/devices and their exploration for specific achievements.To date, the combination of organic and inorganic nanomaterials has led to the creation of unique heterostructuresreferred to as architectures composed of more than one Succeeding graphene, 2D inorganic materials made of reactive van der Waals layers, like 2D germanane (2D-Ge) derivatives, have attracted great attention because their physicochemical characteristics can be entirely tuned by modulating the nature of the surface substituent. Although very interesting from a scientific point of view, almost all the reported works involving 2D-Ge derivatives are focused on computational studies. Herein, a first prototype of organic-inorganic 2D-Ge heterostructure has been synthesized by covalently anchoring thiol-rich carbon dots (CD-SH) onto 2D allyl germanane (2D-aGe) via a simple and green "one-pot" click chemistry approach. Remarkably, the implanted characteristics of the carbon nanomaterial provide new physicochemical features to the resulting 0D/2D heterostructure, making possible its implementation in yet unexplored optoelectronic tasks-e.g., as a fluorescence resonance energy transfer (FRET) sensing system triggered by supramolecular π-π interactions-that are inaccessible for the pristine 2D-aGe counterpart. Consequently, this work builds a foundation toward the robust achievement of functional organic-inorganic 2D-Ge nanoarchitectonics through covalently assembling thiol-rich carbon nanoallotropes on commercially available 2D-aGe.

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Germanene/2D-SiC van der Waals heterobilayer: Structural features and tunable electronic properties

Cited by 23 publications

References 77 publications

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Two-dimensional SiC/AlN based type-II van der Waals heterobilayer as a promising photocatalyst for overall water disassociation

Synthetic Nanoarchitectonics of Functional Organic–Inorganic 2D Germanane Heterostructures via Click Chemistry

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