Unusual mechanical and electronic behaviors of bulk layered hydrogen substituted graphdiyne under biaxial strain

Pan, Hongzhe; Zhang, Hongyu; Wang, Haifeng; Li, Jianfu; Sun, Yuanyuan; Lu, Wei-Tao; Wang, Xiaoli

doi:10.1016/j.apsusc.2020.145694

Cited by 15 publications

(7 citation statements)

References 61 publications

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“…The involved 2D systems actually are the derivatives of the 2D GDY system with the NH – groups similar to the previously reported H-, F-, and CN-GDY systems. − , In this work, the functional groups, e.g., hydrogen atoms in the H-GDY system, as sketched in Figure a, are completely or partially replaced by the NH – groups, as sketched in Figure b–d. Their first Brillouin zones are exhibited in Figure e,f.…”

Section: Resultssupporting

confidence: 84%

Band Gap Regulation with Imino Groups in Graphdiyne: A Promising Photocatalyst for Water-Splitting and CO₂ Reduction

Zhang,

Hu,

Dong

et al. 2023

ACS Appl. Nano Mater.

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Section: Resultssupporting

confidence: 84%

Band Gap Regulation with Imino Groups in Graphdiyne: A Promising Photocatalyst for Water-Splitting and CO₂ Reduction

Zhang,

Hu,

Dong

et al. 2023

ACS Appl. Nano Mater.

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“…The MoS 2 layer exhibits an indirect bandgap of 2.13 eV, while N-GY monolayer exhibits bandgap of 3.90 eV, which are agree with the experimental results. [44] As shown in Fig. 3(a), the VBM and CBM are flat in N-GY layer, and the flat band appears due to Bloch phase extinction of the electrons in six-membered ring formed by the C and N atoms, where the electrons are tightly localized.…”

Section: Electronic Propertiesmentioning

confidence: 91%

“…The charge rearrangement phenomenon generally leads to the formation of electron-hole depressions at the N-GY/MoS 2 heterostructures interface. [44]…”

Section: -3mentioning

confidence: 99%

Electronic and optical properties of 3N-doped graphdiyne/MoS₂ heterostructures tuned by biaxial strain and external electric field*

Wei¹,

Li²,

Feng³

et al. 2021

Chinese Phys. B

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The construction of van der Waals (vdW) heterostructures by stacking different two-dimensional layered materials have been recognised as an effective strategy to obtain the desired properties. The 3N-doped graphdiyne (N-GY) has been successfully synthesized in the laboratory. It could be assembled into a supercapacitor and can be used for tensile energy storage. However, the flat band and wide forbidden bands could hinder its application of N-GY layer in optoelectronic and nanoelectronic devices. In order to extend the application of N-GY layer in electronic devices, MoS2 was selected to construct an N-GY/MoS2 heterostructure due to its good electronic and optical properties. The N-GY/MoS2 heterostructure has an optical absorption range from the visible to ultraviolet with a absorption coefficient of 105 cm−1. The N-GY/MoS2 heterostructure exhibits a type-II band alignment allows the electron-hole to be located on N-GY and MoS2 respectively, which can further reduce the electron-hole complexation to increase exciton lifetime. The power conversion efficiency of N-GY/MoS2 heterostructure is up to 17.77%, indicating it is a promising candidate material for solar cells. In addition, the external electric field and biaxial strain could effectively tune the electronic structure. Our results provide a theoretical support for the design and application of N-GY/MoS2 vdW heterostructures in semiconductor sensors and photovoltaic devices.

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“…However, the band gaps have been found in both HsGY 15 and HsGDY 21 , implying that they are not good conductors. Previous studies showed that low-dimensional materials with low density of states (DOS) near Fermi level, such as graphene 22,23 and carbon nanotube 24,25 , have a non-negligible quantum capacitance because it will reduce total capacitance significantly.…”

Section: Combining Molecular Dynamics (Md) Simulations and Experimental Measurements Conductivementioning

confidence: 99%

Molecular Understanding of Energy Storage in Supercapacitors with Porous Graphyne Electrodes: From Semiconductor to Conductor

Wang

Zeng

et al. 2021

Preprint

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Two-dimensional (2D) porous materials with high specific surface area and ordered morphology exhibit great potential as supercapacitor electrodes. The fundamental understanding of the charge storage and charging dynamics of 2D porous materials can help the optimal design of supercapacitors. Herein, we investigated the energy storage, including the double layer and quantum capacitances, of supercapacitors with typical 2D porous graphynes in the ionic liquid electrolyte by combining molecular dynamics simulation and density functional theory. Simulations revealed that supercapacitors with porous graphyne electrodes could obtain excellent double-layer capacitances, but their total capacitances are limited by the low quantum capacitances. We further predicted boron-/nitrogen-doped graphynes and found that the new porous graphynes turn into good conductors after doping and could achieve a quite high quantum capacitance. The charging dynamics in nanoscale and capacitive performance in macroscale based on the predicted graphyne electrodes were evaluated by combining molecular simulation and transmission line model. Results demonstrate that both outstanding gravimetric and volumetric energy and power densities could be obtained in doped porous graphyne supercapacitors. These findings pave the way for understanding energy storage mechanisms and designing high-performance supercapacitors.

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Unusual mechanical and electronic behaviors of bulk layered hydrogen substituted graphdiyne under biaxial strain

Cited by 15 publications

References 61 publications

Band Gap Regulation with Imino Groups in Graphdiyne: A Promising Photocatalyst for Water-Splitting and CO₂ Reduction

Band Gap Regulation with Imino Groups in Graphdiyne: A Promising Photocatalyst for Water-Splitting and CO₂ Reduction

Electronic and optical properties of 3N-doped graphdiyne/MoS₂ heterostructures tuned by biaxial strain and external electric field*

Molecular Understanding of Energy Storage in Supercapacitors with Porous Graphyne Electrodes: From Semiconductor to Conductor

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Unusual mechanical and electronic behaviors of bulk layered hydrogen substituted graphdiyne under biaxial strain

Cited by 15 publications

References 61 publications

Band Gap Regulation with Imino Groups in Graphdiyne: A Promising Photocatalyst for Water-Splitting and CO2 Reduction

Band Gap Regulation with Imino Groups in Graphdiyne: A Promising Photocatalyst for Water-Splitting and CO2 Reduction

Electronic and optical properties of 3N-doped graphdiyne/MoS2 heterostructures tuned by biaxial strain and external electric field*

Molecular Understanding of Energy Storage in Supercapacitors with Porous Graphyne Electrodes: From Semiconductor to Conductor

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Product

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Band Gap Regulation with Imino Groups in Graphdiyne: A Promising Photocatalyst for Water-Splitting and CO₂ Reduction

Band Gap Regulation with Imino Groups in Graphdiyne: A Promising Photocatalyst for Water-Splitting and CO₂ Reduction

Electronic and optical properties of 3N-doped graphdiyne/MoS₂ heterostructures tuned by biaxial strain and external electric field*