Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene

Tromer, Raphael M.; Freitas, Ana T.; Felix, Isaac M.; Mortazavi, Bohayra; Machado, Leonardo D.; Azevedo, S.; Pereira, Luiz Felipe C.

doi:10.1039/d0cp02869j

Cited by 19 publications

(8 citation statements)

References 53 publications

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“…The bond lengths within these rings are Å and Å for one ring, and Å and Å for the other ring, as depicted in Figure . These bond length values are consistent with those observed in similar 2D carbon allotropes. , Notably, the formation energy of S-GY is −8.57 eV/atom, which closely resembles that of graphene (−8.8 eV/atom). ,, …”

Section: Resultssupporting

confidence: 86%

Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones

et al. 2023

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Graphene's success has led to the theoretical prediction and experimental synthesis of various 2D carbon-based allotropes. To explore the mechanical, structural, electronic, and optical properties of 8-16-4 graphyne, we employed density functional theory using the GGA/PBE approach, ab initio molecular dynamics (AIMD), and classical reactive molecular dynamics simulations. Our AIMD results indicate that this material demonstrates excellent dynamical and thermal stabilities. It has a formation energy of −8.57 eV/atom and an elastic moduli of 262.37 GPa. Regarding its band structure, this graphyne analogue is a semimetal with two Dirac cones. It also exhibits transparency and intense optical activity in the infrared region. Notably, the band structure of 8-16-4 graphyne remains practically unchanged at moderate strain regimes. To our knowledge, this is the first known 2D carbon allotrope to exhibit such behavior.

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Section: Resultssupporting

confidence: 86%

Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones

et al. 2023

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“…9), and a higher ZT peak along the ac -direction. Such an an-isotropy has been recently reported in boron-doped nitrogenated holey graphene, 76 and orthorhombic MLs of GeSe, SnS, and SnSe. 77 It is interesting to note that alloying has enhanced the ZT max significantly (by a factor of about 3) making it greater than unity, and it is on a level with the ZT max in buckled antimonene.…”

Section: Resultssupporting

confidence: 63%

First principles study of thermoelectric performance in pristine and binary alloyed monolayers of noble metals

Moudgil

Kumar

2022

Phys. Chem. Chem. Phys.

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“…Interestingly, it has been observed that doping with the B or N atom increases the band gap, thus leading to a large Seebeck coefficient and high thermoelectric performance of BN-doped γ-graphynes compared to pristine γ-graphyne. Incorporating B and N atoms in other systems such as holey graphene, graphene oxide, and so forth significantly enhances the thermoelectric performance, , which is another reason for choosing B and N atoms as dopants in our present study. For any thermoelectric device, p-type and n-type materials need to be arranged in a tandem device to increase its thermal voltage output.…”

Section: Introductionmentioning

confidence: 95%

Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family

et al. 2021

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In this paper, we have investigated the thermoelectric properties of BN-doped graphynes and compared them with respect to their pristine counterpart using first-principles calculations. The effect of temperature on the thermoelectric properties has also been explored. Pristine γ-graphyne is an intrinsic band gap semiconductor and the band gap significantly increases due to the incorporation of boron and nitrogen atoms into the system, which simultaneously results in high electrical conductivity, a large Seebeck coefficient, and low thermal conductivity. The Seebeck coefficient for all these systems is significantly higher than that of conventional thermoelectric materials, suggesting their potential in thermoelectric applications. Among all the considered systems, the “graphyne-like BN sheet” has the highest electrical conductance and lowest thermal conductance, ensuring its superiority in thermoelectric properties over the other studied systems. We find that a maximum full ZT of ∼6 at room temperature is accessible in the “graphyne-like BN sheet”.

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Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene

Abstract: We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers. We find that most of the proposed structures remain...

Cited by 19 publications

References 53 publications

Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones

Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones

First principles study of thermoelectric performance in pristine and binary alloyed monolayers of noble metals

Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family

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