Electronic, optical, vibrational and thermodynamic properties of phaBN structure: A first principles study

Pontes, J.M.; Frazão, Nilton Ferreira; Azevedo, David L.; Lima, Jonas R.F.

doi:10.1016/j.commatsci.2020.110210

Cited by 15 publications

(4 citation statements)

References 42 publications

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“…Recent advances in material modeling have paved the way for the theoretical exploration of 2D materials of boron nitride, which exhibit topological similarities to their carbon-based counterparts 25 – 30 . Some examples of these boron nitride structures are hexagonal boron nitride (h-BN) 31 , binary monolayer amorphous boron nitride 32 (MABN), pentagraphene-like BN (penta-BN) 32 , T-graphene-like BN (T-BN) 33 , phagraphene-like BN (pha-BN) 34 , and the BN biphenylene network (BN-BPN) 35 – 38 .…”

Section: Introductionmentioning

confidence: 99%

Insights into the DHQ-BN: mechanical, electronic, and optical properties

Lopes Lima,

Lopes Mendonça,

Giozza

et al. 2024

Sci Rep

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Computational materials research is vital in improving our understanding of various class of materials and their properties, contributing valuable information that helps predict innovative structures and complement empirical investigations. In this context, DHQ-graphene recently emerged as a stable two-dimensional carbon allotrope composed of decagonal, hexagonal, and quadrilateral carbon rings. Here, we employ density functional theory calculations to investigate the mechanical, electronic, and optical features of its boron nitride counterpart (DHQ-BN). Our findings reveal an insulating band gap of 5.11 eV at the HSE06 level and good structural stability supported by phonon calculations and ab initio molecular dynamics simulations. Moreover, DHQ-BN exhibits strong ultraviolet (UV) activity, suggesting its potential as a highly efficient UV light absorber. Its mechanical properties, including Young’s modulus (230 GPa) and Poisson’s ratio (0.7), provide insight into its mechanical resilience and structural stability.

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Section: Introductionmentioning

confidence: 99%

Insights into the DHQ-BN: mechanical, electronic, and optical properties

Lopes Lima,

Lopes Mendonça,

Giozza

et al. 2024

Sci Rep

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show abstract

“…Recent advances in materials modeling have paved the way for the theoretical exploration of boron nitride 2D materials, which exhibit topological similarities to their carbon-based counterparts [25][26][27][28][29][30] . Some examples of these boron nitride structures are the hexagonal boron nitride (h-BN) 31 , binary monolayer amorphous boron nitride 32 (MABN), pentagraphene-like BN (penta-BN) 32 , T-graphene-like BN (T-BN) 33 , phagraphene-like BN (pha-BN) 34 , and the BN biphenylene network (BN-BPN) [35][36][37][38] .…”

Section: Introductionmentioning

confidence: 99%

Insights into the DHQ-BN: Mechanical, Electronic, and Optical Properties

Lima,

de Mendonça,

Giozza

et al. 2023

Preprint

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Computational materials research is vital in advancing our understanding of diverse material classes and their properties, contributing valuable insights that aid in forecasting innovative structures and complementing empirical investigations. In this context, DHQ-graphene recently emerged as a stable two-dimensional carbon allotrope composed of decagonal, hexagonal, and quadrilateral carbon rings. Here, we employ density functional theory calculations to investigate its boron nitride counterpart's mechanical, electronic, and optical features (DHQ-BN). Our findings reveal an insulating band gap of 5.11 eV at the HSE06 level and exceptional structural stability supported by phonon calculations and ab initio molecular dynamics simulations. Moreover, DHQ-BN exhibits strong ultraviolet (UV) activity, suggesting its potential as a highly efficient UV light absorber. Its mechanical properties, including Young's modulus (230 GPa) and Poisson's ratio (0.7), provide valuable insights into its mechanical resilience and structural stability. This study underscores DHQ-BN's unique properties and promising role in the BN-based 2D materials landscape.

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“…Accordingly, the issue of producing a controllable and tunable bandgap in graphene-based materials without degrading their high carrier mobility has attracted intense attention for applications in visible optoelectronic elements. Beyond the already synthesized hexagonal 2D materials, such as transition metal dichalcogenides (TMDCs) [5][6][7][8], the hexagonal boron nitride (h-BN) [9], borophene [10][11][12], silicone [13,14], phosphorene [15][16][17], and MXenes [18,19], there are many of 2D materials with promising properties being proposed theoretically [20,21].…”

Section: Introductionmentioning

confidence: 99%

Tuning the Electronic and Transport Properties of Three Configurations of Penta-Graphene Nanoribbons

Balvasi,

Avazpour,

Jalilian

et al. 2023

Acta Phys. Pol. A

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We investigated the effects of the strain, edges, and width of penta-graphene nanoribbons on their electronic structure and transport properties using tight-binding approximation. We considered three different geometries of penta-graphene nanoribbons. In the first case, both the upper and lower edges have a zigzag shape. In the second case, the upper edge has a zigzag pattern, and the lower edge has a beard shape. In the third case, both the upper and lower edges are considered to be beard-shaped. The hopping parameters were evaluated based on Slater-Koster integrals. The Slater-Koster coefficients were evaluated using the TBStudio software package. In our model, we do not apply arbitrary amounts of strain to the structure. For the stability of the structure, we chose the allowable amounts of strain by using the calculated strain-stress curve. Based on the tight-binding approximation, the magnitude of the bandgap in each type of penta-graphene nanoribbon is reduced as the applied strain increases. In addition, the band structures of the three geometries changed, and the bandgap decreased with an increase in width. Hence, such configurations of penta-graphene nanoribbons are expected to be widely used in nano-electronic devices. Finally, we investigated transport properties using a tight-binding model and a generalized Green's function method in the Landauer-Buttiker formalism. By tuning the width of the penta-graphene nanoribbons and applying strain, the maximum current and a lower threshold voltage are achieved. With an increase in the width of the nanoribbon, the intensity of the current and the available energy levels have increased. Our calculated results may suggest potential applications of penta-graphene nanoribbons in spin electronics, nano-electronic devices, and solar cells. In addition, we provide theoretical guidance for regulating the properties of penta-graphene nanoribbons by applying strain, edge modifications, and different widths. topics: penta-graphene nanoribbon, tight-binding approximation, electronic and transport properties, strain and edge modifications

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Electronic, optical, vibrational and thermodynamic properties of phaBN structure: A first principles study

Cited by 15 publications

References 42 publications

Insights into the DHQ-BN: mechanical, electronic, and optical properties

Insights into the DHQ-BN: mechanical, electronic, and optical properties

Insights into the DHQ-BN: Mechanical, Electronic, and Optical Properties

Tuning the Electronic and Transport Properties of Three Configurations of Penta-Graphene Nanoribbons

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