Hydrogenation and oxidation enhances the thermoelectric performance of Si<sub>2</sub>BN monolayer

Mahida, H. R.; Singh, Deobrat; Sonvane, Yogesh; Gupta, Sanjeev K.; Thakor, P. B.; Ahuja, Rajeev

doi:10.1039/d0nj06000c

Cited by 11 publications

(5 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thermoelectric materials are expected to possess as low lattice thermal conductivity as possible to maximize the figure of merit ZT = S 2 T σ/κ . In this work, we calculated the electronic contribution to the thermal conductivity (κ e ).…”

Section: Resultsmentioning

confidence: 99%

“…Thermoelectric materials are expected to possess as low lattice thermal conductivity as possible to maximize the figure of merit ZT = S 2 Tσ/κ. 41 In this work, we calculated the electronic contribution to the thermal conductivity (κ e ). The results for the x and y components of the electronic contribution to the thermal conductivity (κ e ) as a function of the temperature for pristine and hydrogenated TPDH-gr are shown in Figure 3c,d.…”

Section: ■ Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Selective Hydrogenation Promotes the Anisotropic Thermoelectric Properties of TPDH-Graphene

C. Oliveira,

Galvão,

Autreto

2024

J. Phys. Chem. C

View full text Add to dashboard Cite

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.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: ■ Methodsmentioning

confidence: 99%

Selective Hydrogenation Promotes the Anisotropic Thermoelectric Properties of TPDH-Graphene

C. Oliveira,

Galvão,

Autreto

2024

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

“…In the present work, the values of ZT are relatively higher than previously reported 2d monolayered materials. [ 66,69–78 ]…”

Section: Resultsmentioning

confidence: 99%

“…In the present work, the values of ZT are relatively higher than previously reported 2d monolayered materials. [66,[69][70][71][72][73][74][75][76][77][78] Finally, we have investigated the thermoelectric conversion efficiency (TCE) of a 2D HP monolayer to see the thermoelectric performance of the considered material which is the main parameter for thermoelectric devices. The TCE for 2D HP monolayer is calculated by the following equation…”

Section: Electrical Transport Propertiesmentioning

confidence: 99%

Strong Optical Excitation and High Thermoelectric Performance in 2D Holey‐Phosphorene Monolayer

et al. 2022

Self Cite

View full text Add to dashboard Cite

Through density functional theory (DFT)‐based computations, a systematic exploration of the newly predicted 2D phosphorene allotrope, namely holey‐phosphorene (HP), is carried out. It is revealed that HP shows a semiconducting nature with an indirect bandgap of 0.83 eV upon Perdew‐Burke‐Ernzerhof (PBE) functional. Then, to survey the optical features, a (G0W0)‐based approach is employed to solve the Bethe–Salpeter equation to derive the intra‐layer excitonic effects. It is derived via the absorption spectrum, that HP presents an excitonic binding strength of 1.47/1.96 eV along the x/y‐direction with the first peak of the absorption at 0.92/0.43 eV for the x/y‐direction. The thermoelectric properties are also explored in detail and reveal a very high thermal power value along with an enhanced figure of merit (ZT) of about 3.6. The 2D HP monolayer for thermoelectric performance has high thermoelectric conversion efficiency (TCE) and is estimated to be about 22%. All these outstanding findings may be attributed to the quantum confinement effect of the porous geometry of the 2D HP nanosheet, thereby confirming its relevance as a prospect for high‐performance optoelectronic and thermoelectric engineering systems.

show abstract

“…Doping might also affects the weakly metallic electronic structure in the search for a high-carrier mobility or for thermoelectric applications. [22][23][24][25] A controlled rolling into (single-walled) Si 2 BN NTs may allow us to also realize more of a semiconducting nature conduction, as desired for various potential applications [15,[23][24][25].…”

Section: Introductionmentioning

confidence: 99%

Stability of and conduction in single-walled Si$_2$BN nanotubes

Singh¹,

Shukla²,

Khossossi³

et al. 2022

Preprint

Self Cite

View full text Add to dashboard Cite

We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and conduction. The structure is similar to carbon NTs and hexagonal boron-nitride (hBN) NTs and we consider both armchair and zigzag Si2BN configurations with varying diameters. The stability of these Si2BN NTs is confirmed by first-principles molecular dynamics calculations, by an exothermal formation, an absence of imaginary modes in the phonon spectra. Also, we find the nature of conduction varies semiconducting, from semi-metallic to metallic, reflecting differences in armchair/zigzag-type structures, curvature effects, and the effect of quantum confinement. We present the detailed characterization of how these properties lead to differences in both the bonding nature and electronic structures.

show abstract

Hydrogenation and oxidation enhances the thermoelectric performance of Si₂BN monolayer

Abstract: In the present work, we have systematically investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidation of Si2BN monolayer using first-principles calculations based on density functional...

Cited by 11 publications

References 40 publications

Selective Hydrogenation Promotes the Anisotropic Thermoelectric Properties of TPDH-Graphene

Selective Hydrogenation Promotes the Anisotropic Thermoelectric Properties of TPDH-Graphene

Strong Optical Excitation and High Thermoelectric Performance in 2D Holey‐Phosphorene Monolayer

Stability of and conduction in single-walled Si$_2$BN nanotubes

Contact Info

Product

Resources

About

Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

Abstract: In the present work, we have systematically investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidation of Si2BN monolayer using first-principles calculations based on density functional...

Cited by 11 publications

References 40 publications

Selective Hydrogenation Promotes the Anisotropic Thermoelectric Properties of TPDH-Graphene

Selective Hydrogenation Promotes the Anisotropic Thermoelectric Properties of TPDH-Graphene

Strong Optical Excitation and High Thermoelectric Performance in 2D Holey‐Phosphorene Monolayer

Stability of and conduction in single-walled Si$_2$BN nanotubes

Contact Info

Product

Resources

About

Hydrogenation and oxidation enhances the thermoelectric performance of Si₂BN monolayer