Structural analogues of graphyne family: New types of boron nitride sheets with wide band gap and strong UV absorption

Cao, Xinrui; Li, Yunsong; Cheng, Xuan; Zhang, Ying

doi:10.1016/j.cplett.2010.12.060

Cited by 40 publications

(8 citation statements)

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“…Not only global but also local reactivity parameters of the carbon materials could be changed after the BN was introduced. By investigating the absorption properties and electronic structures of GY with BN and its relative derivatives, − Zhang, Sun, Sarkar, and co-workers suggested a potential approach of modulating GY’s band gap. By using the method of first-principles calculations to investigate the stable configuration of n BN-doped GDY, Zhao and co-workers have found that the BN atoms prefer to replace the carbon atoms of sp hybridization and form a linear BN bond between benzene rings at low doping level ( n ≤ 4) (Figure ).…”

Section: Basic Structure and Band Gap Engineering: Theoretical Study ...mentioning

confidence: 99%

Progress in Research into 2D Graphdiyne-Based Materials

et al. 2018

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Graphynes (GYs) are carbon allotropes with single-atom thickness that feature layered 2D structure assembled by carbon atoms with sp - and sp - hybridization form. Various functional theories have predicted GYs to have natural band gap with Dirac cones structure, presumably originating from inhomogeneous π-bonding between those carbon atoms with different hybridization and overlap of the carbon 2p orbitals. Among all the GYs, graphdiyne (GDY) was the first reported to be prepared practically and, hence, attracted the attention of many researchers toward this new planar, layered material, as well as other GYs. Several approaches have been reported to be able to modify the band gap of GDY, containing invoking strain, boron/nitrogen doping, nanoribbon architectures, hydrogenation, and so on. GDY has been well-prepared in many different morphologies, like nanowires, nanotube arrays, nanowalls, nanosheets, ordered stripe arrays, and 3D framwork. The fascinating structure and electronic properties of GDY make it a potential candidate carbon material with many applications. It has recently revealed the practicality of GDY as catalyst; in rechargeable batteries, solar cells, electronic devices, magnetism, detector, biomedicine, and therapy; and for gas separation as well as water purification.

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Section: Basic Structure and Band Gap Engineering: Theoretical Study ...mentioning

confidence: 99%

Progress in Research into 2D Graphdiyne-Based Materials

et al. 2018

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“…From the real and imaginary parts of the dielectric function, the optical properties such as absorption coefficient (α), 61,67,84 reflectivity (R), 61,67,84 real part of optical conductivity (σ), 89,90 and energy loss spectrum (L) 61,67,83,84 can be obtained.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

“…The optical properties of a system can be deduced from the frequency dependent complex dielectric function ε(ω) = ε 1 (ω) + iε 2 (ω). 61,83,84 The imaginary part of the dielectric function, due to direct interband transition, can be described as…”

Section: ■ Computational Detailsmentioning

confidence: 99%

“…The optical properties of a system can be deduced from the frequency dependent complex dielectric function ε(ω) = ε 1 (ω) + i ε 2 (ω). ,, The imaginary part of the dielectric function, due to direct interband transition, can be described as Here Ω, ρ ij a , ε kj , and ε ki represent the unit cell volume, dipole transition matrix, energy of occupied valence states, and energy of unoccupied conduction states, respectively. When the metallic intraband transition is added, the imaginary part of the dielectric function , can be obtained using the relation in which ω, ω pl , and Γ stand for the photon energy, plasma frequency, and relaxation time in the Drude model, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The real part of the dielectric function depends on the imaginary part, and they are related to each other by the Kramer–Kronig relation. , Using this, the real part of the dielectric function for interband transition can be obtained as Here P is the principal value of the integral. For the metallic system, the real part of the dielectric function involves the contribution of intraband and interband transitions and ε 1 (ω) intra can be expressed as From the real and imaginary parts of the dielectric function, the optical properties such as absorption coefficient (α), ,, reflectivity ( R ), ,, real part of optical conductivity (σ), , and energy loss spectrum (L) ,,, can be obtained.…”

Section: Computational Detailsmentioning

confidence: 99%

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

2016

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The electronic, magnetic, and optical properties of boronand nitrogen-doped graphyne have been investigated with various doping positions and concentrations of boron and nitrogen atoms. We have explored how the presence of a single dopant atom changes the conductivity of doped graphyne from the semiconducting to metallic one. The boron atom at the chain site introduces spin polarization which is in the ferromagnetic (FM) ground state for minimal boron concentration and in the antiferromagnetic (AFM) ground state for an increasing number of boron atoms in the unit cell. We have examined the origin of spin polarization which increases with increasing dopant concentration. Our optical spectra show that the interband transition takes place in the low energy regime. Due to the presence of dopant atom, the absorption spectra extend from the infrared region to the UV region and exhibit a strong peak. The reflectivity and energy loss spectra derived the plasmon energy for these systems where the reflectivity displays a sharp decline.

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Superlight and Superflexible Three‐Dimensional Semiconductor Frameworks A(X≡Y)₄ (A=Si, Ge; X/Y=C, B, N) with Tunable Optoelectronic and Mechanical Properties from First‐Principles

Cao

Zhu

2017

Chemistry An Asian Journal

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Silicon carbide materials, as leading wide band gap semiconductors, hold significant importance in semiconductor technologies. Herein, diamond-like 3D materials with low density, but high elasticity properties, have been designed from first-principles calculations. They are porous single-crystalline materials composed of sp -hybridized silicon (or germanium) and sp-type C≡C (or B≡N) linear moieties; their stabilities are comparable to those of recently prepared SiC materials. Moreover, such wide band gap semiconductors have strong absorption over a wide UV range and exhibit superlight, superflexible, and incompressible mechanical properties, and their optoelectronic and mechanical properties can be well tuned through structural modifications. Such features provide high potential for practicable application under extreme conditions, and suggest promising applications for the design of UV optoelectronic devices.

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Structural analogues of graphyne family: New types of boron nitride sheets with wide band gap and strong UV absorption

Cited by 40 publications

References 33 publications

Progress in Research into 2D Graphdiyne-Based Materials

Progress in Research into 2D Graphdiyne-Based Materials

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

Superlight and Superflexible Three‐Dimensional Semiconductor Frameworks A(X≡Y)₄ (A=Si, Ge; X/Y=C, B, N) with Tunable Optoelectronic and Mechanical Properties from First‐Principles

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Structural analogues of graphyne family: New types of boron nitride sheets with wide band gap and strong UV absorption

Cited by 40 publications

References 33 publications

Progress in Research into 2D Graphdiyne-Based Materials

Progress in Research into 2D Graphdiyne-Based Materials

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

Superlight and Superflexible Three‐Dimensional Semiconductor Frameworks A(X≡Y)4 (A=Si, Ge; X/Y=C, B, N) with Tunable Optoelectronic and Mechanical Properties from First‐Principles

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Superlight and Superflexible Three‐Dimensional Semiconductor Frameworks A(X≡Y)₄ (A=Si, Ge; X/Y=C, B, N) with Tunable Optoelectronic and Mechanical Properties from First‐Principles