The Effect of Boron and Nitrogen Doping in Electronic, Magnetic, and Optical Properties of Graphyne

Bhattacharya, Barnali; Sarkar, Utpal

doi:10.1021/acs.jpcc.6b07478

Cited by 101 publications

(39 citation statements)

References 98 publications

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“…These results contradicted recent theoretical findings, which claimed that N in a chain or ring is non-paramagnetic. As such, more research is required to find the origination of paramagnetism [154,172]. Further research aiming to discover the relationship between doped heteroatoms and magnetization in GY structures continued.…”

Section: Experimentally Investigated Magnetic Propertiesmentioning

confidence: 99%

“…The optical features of N- and B-doped graphynes were theoretically studied by Bhattacharya and Sarkar [ 154 ]. The investigated structures presented, similar to pristine graphyne, optical anisotropy independent to the direction of applied electric field ( Figure 17 A, first column).…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…In turn, the N, O, and P atoms favor substituting the carbons in the ethynyl bridges. It was shown that nitrogen atoms deposited on both GDYs and GY monolayers did not modify their magnetic properties, and all of them remained nonmagnetic [ 154 ]. In contrast, GDY structures doped with B, O, P, or S (structures X-1 and X-2) deposited at acetylenic chains offered spin polarization and were magnetic (μB varying from 0.31 to 1.26 depending on the type of dopant and applied functionals).…”

Section: Magnetism Of Pure and Doped Graphyne-like Materialsmentioning

confidence: 99%

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Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes

et al. 2021

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Doping and its consequences on the electronic features, optoelectronic features, and magnetism of graphynes (GYs) are reviewed in this work. First, synthetic strategies that consider numerous chemically and dimensionally different structures are discussed. Simultaneous or subsequent doping with heteroatoms, controlling dimensions, applying strain, and applying external electric fields can serve as effective ways to modulate the band structure of these new sp2/sp allotropes of carbon. The fundamental band gap is crucially dependent on morphology, with low dimensional GYs displaying a broader band gap than their bulk counterparts. Accurately chosen precursors and synthesis conditions ensure complete control of the morphological, electronic, and physicochemical properties of resulting GY sheets as well as the distribution of dopants deposited on GY surfaces. The uniform and quantitative inclusion of non-metallic (B, Cl, N, O, or P) and metallic (Fe, Co, or Ni) elements into graphyne derivatives were theoretically and experimentally studied, which improved their electronic and magnetic properties as row systems or in heterojunction. The effect of heteroatoms associated with metallic impurities on the magnetic properties of GYs was investigated. Finally, the flexibility of doped GYs’ electronic and magnetic features recommends them for new electronic and optoelectronic applications.

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Section: Experimentally Investigated Magnetic Propertiesmentioning

confidence: 99%

Section: Electronic Propertiesmentioning

confidence: 99%

Section: Magnetism Of Pure and Doped Graphyne-like Materialsmentioning

confidence: 99%

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Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes

et al. 2021

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“…To discuss the stability of each structure, the cohesive energy is calculated. The cohesive energy per atom, E coh , is defined as the difference between the energy of the structure and sum of the energies of the isolated atoms [28][29][30][31]. The cohesive energy of pristine graphyne sheets is defined as:…”

Section: Computational Detailsmentioning

confidence: 99%

Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

et al. 2019

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The effect of BN nanodots with hexagonal shape on the electronic properties of α-and β-graphyne sheets is investigated. The structural and electronic properties of α-and β-graphyne sheets doped with BN nanodots are studied by using density functional theory. The cohesive energies of the systems indicate all considered structures are thermally stable. It is found that hexagonal BN nanodots can effectively open the band gap in α-and β-graphyne sheets. It means BN nanodots change α-and β-graphyne sheets from semimetal to semiconductor. The BN nanodots with different sizes are considered. It is found that band gaps of the studied α-and β-graphyne sheets doped with BN nanodots increase with the increase in the size of BN nanodots. Hence, α-and β-graphyne sheets doped with BN nanodots are promising materials for use in nanoelectronic devices based on semiconductors.

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“…[30][31][32][33][34][35] Further research has suggested that chemically doped GY broadens the function applications in electricity and optics. Sarkar et al 36 predicted that boron-or nitrogen-doped GY has a higher conductivity than pristine GY by comparing the static dielectric tensor. They also found that the doped GY not only shows strong absorption in the UV region but also exhibits a wide spectral range absorption extending from the infrared to the ultraviolet region.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies on Transport and Photoresponse Properties of a Wheel-and-Axle Architecture Formed by Nitrogen-Doped Graphynes and a Vm(Bz)n Nanowire

Gao

Zhang

et al. 2021

J. Electron. Mater.

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Theoretical studies are carried out on a "wheel-and-axle" architecture, (NDGY) k -V m (Bz) n , by using density functional theory, nonequilibrium Green's function (NEGF), and Keldysh nonequilibrium Green's function (KNEGF) methods. Here, (NDGY) k and V m (Bz) n denote the wheels formed by nitrogen-doped graphynes and the axle formed by a one-dimensional (1D) vanadium benzene nanowire, respectively. The electronic structure, transport property, and linear photoresponse of (NDGY) k -V m (Bz) n are investigated. Within the range of 0.0 ~ 1.0 V except at 0.5 V and 0.6 V bias voltages, (NDGY) k -V m (Bz) n shows a spin polarized transport character as the minority spin state serving as the primary transport path. The spin filter efficiency (SFE) of (NDGY) k -V m (Bz) n can reach 100%, suggesting a good candidate for spin filter. Interestingly, a nonpolarized transport character is found at 0.5 V and 0.6 V bias voltages owing to the opening of the majority spin channel and leading to a negative differential resistance behavior entailing it for making electronic oscillators, electronic switches, and spin switches. When applied light irradiation, the minority spin state gives rise to stronger photoresponse than the majority spin state. Moreover, the magnitude of photoresponse can be tuned by the photon energy. All of these fascinating properties of (NDGY) k -V m (Bz) n give a clue toward exploring new wheel-and-axle architectures with potential applications in electronic and optoelectronic devices.

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The Effect of Boron and Nitrogen Doping in Electronic, Magnetic, and Optical Properties of Graphyne

Cited by 101 publications

References 98 publications

Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes

Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes

Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

Theoretical Studies on Transport and Photoresponse Properties of a Wheel-and-Axle Architecture Formed by Nitrogen-Doped Graphynes and a Vm(Bz)n Nanowire

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