Size dependence in the electronic and optical properties of a BN analogue of two-dimensional graphdiyne: A theoretical study

Muz, İskender; Göktaş, Fahrettin; Kurban, Mustafa

doi:10.1016/j.chemphys.2020.110929

Cited by 14 publications

(7 citation statements)

References 48 publications

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“…The molecular model study for BNdiyne was expanded by their sequential investigation of the size dependence of BNdiyne. 155 They used 1-BNdiyne (C 48 B 12 N 12 ) as a building block and built n-BNdiyne (n = 1−7), shown in Figure 23. They used the DFTB method with the matsci 156 set of Slater parameters to compare their properties and found that increasing n from 1 to 7 reduces E g from 1.09 to 0.02 eV.…”

Section: Halogenationmentioning

confidence: 99%

“…This variation proves the useful tunability and versatility of BN-doped GDY. The molecular model study for BNdiyne was expanded by their sequential investigation of the size dependence of BNdiyne . They used 1-BNdiyne (C 48 B 12 N 12 ) as a building block and built n -BNdiyne ( n = 1–7), shown in Figure .…”

Section: Structural and Electronic Properties Of Gyfmentioning

confidence: 99%

Section: Structural and Electronic Properties Of Gyfmentioning

confidence: 99%

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Graphynes and Graphdiynes for Energy Storage and Catalytic Utilization: Theoretical Insights into Recent Advances

Lim

et al. 2023

Chem. Rev.

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Carbon allotropes have contributed to all aspects of people’s lives throughout human history. As emerging carbon-based low-dimensional materials, graphyne family members (GYF), represented by graphdiyne, have a wide range potential applications due to their superior physical and chemical properties. In particular, graphdiyne (GDY), as the leader of the graphyne family, has been practically applied to various research fields since it was first successfully synthesized. GYF have a large surface area, both sp and sp2 hybridization, and a certain band gap, which was considered to originate from the overlap of carbon 2p z orbitals and the inhomogeneous π-bonds of carbon atoms in different hybridization forms. These properties mean GYF-based materials still have many potential applications to be developed, especially in energy storage and catalytic utilization. Since most of the GYF have yet to be synthesized and applications of successfully synthesized GYF have not been developed for a long time, theoretical results in various application fields should be shared to experimentalists to attract more intentions. In this Review, we summarized and discussed the synthesis, structural properties, and applications of GYF-based materials from the theoretical insights, hoping to provide different viewpoints and comments.

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Section: Halogenationmentioning

confidence: 99%

Section: Structural and Electronic Properties Of Gyfmentioning

confidence: 99%

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Graphynes and Graphdiynes for Energy Storage and Catalytic Utilization: Theoretical Insights into Recent Advances

Lim

et al. 2023

Chem. Rev.

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“…Unlike graphene with a zero bandgap or crystalline silicon with an indirect bandgap, GDY is characterized by a natural direct bandgap, which is tunable in accordance with the size, layer number, stacking arrangement, chemical doping, strain, and electric field. ,,− Meanwhile, similar to graphene, GDY has a Dirac-cone-shaped band structure, which locates in its Brillouin zone (the green hexagon in Figure C1). , This unique band structure leads to exceptional nonlinear optical properties. There have been several review papers summarizing linear optical properties of GDY. ,, In this section, the nonlinear optical properties of GDY is also reviewed to provide fundamentals for the nonlinear optical devices in section .…”

Section: Structure Properties and Theory Of Xenes And Their Heterojun...mentioning

confidence: 99%

Chemistry, Functionalization, and Applications of Recent Monoelemental Two-Dimensional Materials and Their Heterostructures

et al. 2021

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The past decades have witnessed a rapid expansion in investigations of twodimensional (2D) monoelemental materials (Xenes), which are promising materials in various fields, including applications in optoelectronic devices, biomedicine, catalysis, and energy storage. Apart from graphene and phosphorene, recently emerging 2D Xenes, specifically graphdiyne, borophene, arsenene, antimonene, bismuthene, and tellurene, have attracted considerable interest due to their unique optical, electrical, and catalytic properties, endowing them a broader range of intriguing applications. In this review, the structures and properties of these emerging Xenes are summarized based on theoretical and experimental results. The synthetic approaches for their fabrication, mainly bottom-up and top-down, are presented. Surface modification strategies are also shown. The wide applications of these emerging Xenes in nonlinear optical devices, optoelectronics, catalysis, biomedicine, and energy application are further discussed. Finally, this review concludes with an assessment of the current status, a description of existing scientific and application challenges, and a discussion of possible directions to advance this fertile field.

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“…A dopant atom, such as boron and nitrogen, allows for the tenability of electronic and structural properties. [8][9][10] Dewar et al in 1958 reported a single CC/BN substitution in an aromatic compound 11 and synthesized a good library of mono- 12 and polycyclic 13 compounds. Recently, Liu et al 14 synthesized the least stable isomer of BN-doped naphthalene for optoelectronic properties and supported their findings with quantum chemical calculations.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Calculations on Structure and Stability of BN/CC Isosterism in Azulene

Abdel-Rahman

Soliman

Abdel‐Azeim

et al. 2023

Preprint

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Herein, we investigated the thermodynamics stability and the opto-electronic properties of newly BN-doped azulene. The gas-phase formation enthalpies of 11 BN-doped azulene were calculated by the atomization energy method using three computational models, CBS-APNO, CBS-QB3, and G3MP2. The results indicate that AZ-1N9B is the most stable isomer, while AZ-1B9N and AZ-9B10N display almost the same stability (relative energies of 19.36 and 19.82 kcal/mol at CBS-QB3, respectively), representing the two least stable isomers. Frontier molecular orbitals (FMO), ionization energies (IE), and electron affinities (EA) of these isomers were discussed. The electronic absorption spectra of the BN-doped azulenes were calculated at the TD-B3LYP/6-31+G(d,p) and TD-CAM-B3LYP as a long-range corrected hybrid functional in acetone. The obtained computational results are in strong harmony with the literature which enhances our results.

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Size dependence in the electronic and optical properties of a BN analogue of two-dimensional graphdiyne: A theoretical study

Cited by 14 publications

References 48 publications

Graphynes and Graphdiynes for Energy Storage and Catalytic Utilization: Theoretical Insights into Recent Advances

Graphynes and Graphdiynes for Energy Storage and Catalytic Utilization: Theoretical Insights into Recent Advances

Chemistry, Functionalization, and Applications of Recent Monoelemental Two-Dimensional Materials and Their Heterostructures

Ab Initio Calculations on Structure and Stability of BN/CC Isosterism in Azulene

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