Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure

C., Oliveira, Caique; Medina, M.A. Palomino; Galvao, D. S.; Autreto, Pedro Alves da Silva

doi:10.1039/d3cp00186e

Cited by 1 publication

(4 citation statements)

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“…The resultant hydrogenation leads to the formation of transversal lines of hydrogen atoms, with non-hydrogenated hexagon rings persisting along the x -direction, as illustrated in Figure b. These structural alterations also exert a notable influence on electronic properties, manifesting Dirac features …”

Section: Introductionmentioning

confidence: 99%

“…These structural alterations also exert a notable influence on electronic properties, manifesting Dirac features. 28 However, our previous investigation primarily focused on structural and electronic changes. In this work, we employ firstprinciples calculations, specifically density functional theory (DFT), in conjunction with the Boltzmann semiclassical transport equation to investigate the impact of hydrogenation on the transport properties of both pristine and hydrogenated TPDH-gr.…”

Section: ■ Introductionmentioning

confidence: 99%

“…In our recent study, we explored the hydrogenation dynamics within TPDH-gr. Our findings reveal that, spanning from 0 to 800 K, hydrogenation predominantly takes place at the carbon atoms in the tetragonal ring.…”

Section: Introductionmentioning

confidence: 99%

“…This methodology has been successfully applied to other 2D metal-free structures, including carbon, silicon, and germanium-like ones. 26,27 In our recent study, 28 we explored the hydrogenation dynamics within TPDH-gr. Our findings reveal that, spanning from 0 to 800 K, hydrogenation predominantly takes place at the carbon atoms in the tetragonal ring.…”

Section: ■ Introductionmentioning

confidence: 99%

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Selective Hydrogenation Promotes the Anisotropic Thermoelectric Properties of TPDH-Graphene

C. Oliveira,

Galvão,

Autreto

2024

J. Phys. Chem. C

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We have combined density functional theory calculations with the Boltzmann semiclassical transport theory to investigate the effect of selective hydrogenation on the thermoelectric properties of tetra-penta-decahexagonal graphene (TPDHgr), a recently proposed new two-dimensional carbon allotrope. Our results show that the Seebeck coefficient is enhanced after hydrogenation. The conductivity along the x direction is increased almost eight times while being almost suppressed along the y direction. This behavior can be understood in terms of the electronic structure changes due to the appearance of a Dirac-like cone after selective hydrogenation. Consistent with the literature, the electronic contribution to the thermal conductivity displays the same qualitative behavior as the conductivity, as expected from the Wiedemann−Franz law. The increase in thermal conductivity with temperature limits the material's power factor. The significant increases in the Seebeck coefficient and conductivity also contribute to the thermal conductivity increase. These results show that hydrogenation is an effective method to improve the TPDH-gr thermoelectric properties, and this carbon allotrope can be an effective material for thermoelectric applications.

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Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%