Diboron-porphyrin monolayer: A new 2D semiconductor

Tromer, Raphael M.; Felix, Isaac M.; Freitas, Ana T.; Azevedo, S.; Pereira, Luiz Felipe C.

doi:10.1016/j.commatsci.2019.109338

Cited by 19 publications

(8 citation statements)

References 43 publications

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“…6 we compare the PDRs for six different ternary lattices by the DFPT and MTP methods. We note that BC 10 N 2 is recently predicted by Tromer et al 54 , BC 6 N shows hexagonal and rectangular atomic lattices, BrCuTe 2 and ICuTe 2 are also predicted according to their bulk counterparts, and BC 6 N 6 is a novel ternary lattice whose stability we examine. It is noticeable that imaginary frequencies in the DFPT results are also well reproduced by the passively trained MTPs.…”

Section: Resultssupporting

confidence: 62%

Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials

Mortazavi

Novikov

Podryabinkin

et al. 2020

Applied Materials Today

142

114

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Section: Resultssupporting

confidence: 62%

Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials

Mortazavi

Novikov

Podryabinkin

et al. 2020

Applied Materials Today

142

114

View full text Add to dashboard Cite

“…The extreme difference between B–C–N compounds of this study (BC 3 , BC 6 N, and BC 6 N-rec) reveals that the thermoelectric properties of these structures strikingly depend on the composition and crystalline configuration, which open up a wide range of interesting engineerable materials. To compare our results with other kinds of materials, it is worth mentioning that MoS 2 , 2D diboron-porphyrin (with a chemical formula of BC 10 N 2 ), and graphene/h-BN superlattice (with a chemical formula of BC 2 N) show a PF of 210 μW/mK 2 (at 0.85 × 10 13 cm –2 ), 2.6 mW/mK 2 (at 3.0 × 10 14 cm –2 ), and 0.14 W/mK 2 (at 1.58 × 10 20 cm –3 ), respectively. Furthermore, the maximum PF of 2D GaN and α-Te approaches 9 mW/mK 2 (at 2.5 × 10 19 cm –3 ) and 12 mW/mK 2 (at 2.86 × 10 13 cm –2 ), respectively.…”

Section: Resultsmentioning

confidence: 92%

Thermoelectric Characteristics of Two-Dimensional Structures for Three Different Lattice Compounds of B–C–N and Graphene Counterpart BX (X = P, As, and Sb) Systems

et al. 2021

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With the ever-increasing global requirement for energy-harvesting, the development of a promising thermoelectric material has become one of the main hot topics of material science. Due to the extraordinary properties of two-dimensional materials, this study is aimed at analyzing the thermoelectric characteristics of graphene counterparts, including BC 3 , BC 6 N, BC 6 N-rec (rectangular lattice), and BX systems (where X = P, As, and Sb). Using the firstprinciples calculations combined with the lattice Boltzmann method (DFT-BTE), it is shown that BC 6 N, a synthesized two-dimensional nanostructure, has the highest Seebeck coefficient comparable to that of MoS 2 . Nonetheless, it exhibits a low power factor due to the extremely low electrical conductivity. In contrast to BC 6 N, BSb presents the lowest Seebeck coefficient and intrinsically exhibits a high power factor. Interestingly, it is also shown that BSb could be suggested as a promising candidate for the cooling parts of thermoelectric devices. Similarly, in addition to the anisotropic properties, by a factor of five, BC 6 N-rec shows the highest power factor and a high operating temperature, which could be utilized in the heating parts of thermoelectric devices. Eventually, the results show that more investigations on two-dimensional structures with a high figure of merit are highly demanded for their use in thermoelectric applications.

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“…Since the discovery of graphene in 2004, there has been a renewed interest in 2D carbon materials. − Depending on the synthesis process, they exhibit controllable physicochemical properties. , Several 2D carbon allotropes have been proposed, − and a few of them have been already experimentally realized. − Among the recently synthesized structures, it is worth mentioning monolayer amorphous carbon (MAC), 2D biphenylene network (BPN), monolayer fullerene network (2DC 60 ), and the multilayer γ-graphyne …”

Section: Introductionmentioning

confidence: 99%

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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Diboron-porphyrin monolayer: A new 2D semiconductor

Cited by 19 publications

References 43 publications

Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials

Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials

Thermoelectric Characteristics of Two-Dimensional Structures for Three Different Lattice Compounds of B–C–N and Graphene Counterpart BX (X = P, As, and Sb) Systems

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

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