Hydrogenation, width and strain effect in Me-graphene devices

Sampaio-Silva, Alessandre; Ferreira, D.F.S.; Silva, C.A.B.; Nero, Jordan Del

doi:10.1016/j.commatsci.2022.111456

Cited by 7 publications

(3 citation statements)

References 20 publications

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“…In addition, GNRs are generally used as electrodes to assemble molecular devices due to their excellent properties. 7–10…”

Section: Introductionmentioning

confidence: 99%

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Electronic, optoelectronic, and thermoelectric properties of single molecular devices of 2D fullerenes with zigzag graphene nanoribbons as electrodes

Zhou,

Li,

Sun

2023

Phys. Chem. Chem. Phys.

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“…In addition, GNRs are generally used as electrodes to assemble molecular devices due to their excellent properties. 7–10…”

Section: Introductionmentioning

confidence: 99%

“…In addition, GNRs are generally used as electrodes to assemble molecular devices due to their excellent properties. [7][8][9][10] The performance of a device depends greatly on the intermediary molecules used. Numerous studies have been done on carbon materials that exhibit good thermal and electrical conductivity.…”

Section: Introductionmentioning

confidence: 99%

Electronic, optoelectronic, and thermoelectric properties of single molecular devices of 2D fullerenes with zigzag graphene nanoribbons as electrodes

Zhou,

Li,

Sun

2023

Phys. Chem. Chem. Phys.

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“…Me-graphene is a semiconductor with an indirect band gap of 2.04 eV. Further investigations indicate that its physical features can be effectively regulated by stacking, strains, hydrogenation, adsorption, and many other methods [37][38][39][40][41]. Using Me-graphene as a template, some of new 2D materials can be designed.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on (n,n)-Nanotubes Rolled-up from B/N Substituted Me-Graphene

Luo

Zhang

et al. 2023

Crystals

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In this work, the n,n-type nanotube systems rolled up from the B/N substituted Me-graphene (i.e., Me-CBNT and Me-CNN, respectively) were investigated with the aid of the density functional theory (DFT). Due to the lattice dynamic instabilities until n=10, the n,0 and n,m nanotube systems were not involved in this study. According to our calculations at the Perdew-Burke-Ernzerhof (PBE) level, the n,n Me-CBNT and Me-CNNT systems possess excellent mechanical strengths. The Young’s moduli of Me-CBNTs can reach 60% of single-walled carbon nanotubes (SWCNTs), while their mass densities are only around 70% of SWCNTs. Based on the fully relaxed geometric configurations at the PBE level, the electronic configurations of the related nanotubes were evaluated by using the global hybrid functional B3LYP with 36% Fock exchanges. The n,n Me-CBNTs are metallic, while the n,n Me-CNNTs are semiconductors with the inherent band gaps in the range of 3.08 eV to 3.31 eV. The Bloch flat bands appear on both sides of their Fermi levels, indicating the localized charge carriers. Their band edge arrangements imply that these materials are promising candidates for the photocatalytic water splitting reactions at certain pH values.

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