DFT study of the influence of boron/nitrogen substitution on the electronic and nonlinear optical properties of the benzene-substituted graphdiyne fragment

Hou, Na; Fang, Xiaohui; Feng, Ran

doi:10.1016/j.comptc.2022.113629

Cited by 5 publications

(3 citation statements)

References 75 publications

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“…The time-dependent density functional theory (TD-DFT) has become a common method to calculate the nature of the excited state due to its efficiency and accuracy [48]. Therefore, TD-DFT calculations were performed at the CAM-B3LYP/6-31 + G(d)/SDD level to get the crucial excited states of the optimized structures.…”

Section: Computational Detailsmentioning

confidence: 99%

Structural, electronic, and nonlinear optical properties of small silver clusters doped graphyne and pyrazine‐modified graphyne: A computational and comparative study

Hou

Fang

Liu

2022

Int J of Quantum Chemistry

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The electronic and second‐order nonlinear optical (NLO) properties of small Agn clusters (n = 1 to 3) doped graphyne (GY) and pyrazine‐modified graphyne (pyGY) have been investigated employing (time‐dependent) density functional theory calculations. A large triangular hole of GY provides an efficient site to accommodate the Agn cluster, and an Ag atom prefers to be located in the center of the pyGY, interacting with the two pyridine N atoms. The silver clusters have strong interactions with GY/pyGY, and the intramolecular charge transfer is significant for determining NLO properties. The first hyperpolarizability (β0) values can be modulated by the introduction of silver clusters. The results show that the second‐order NLO response of Ag2/Ag3 doped pyGY complex is stronger than that of corresponding Ag2/Ag3 doped GY complex, while the β0 for single Ag doped GY is significantly higher than that of Ag@pyGY. Hence, the NLO responses of these complexes depend on the size of the clusters and the type of nanosheets. All complexes exhibit excellent transparency in the deep ultraviolet region, especially Ag3@GY/pyGY. These results suggest that these Agn clusters doped GY/pyGY are excellent candidates for potential applications in optical devices.

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Section: Computational Detailsmentioning

confidence: 99%

Structural, electronic, and nonlinear optical properties of small silver clusters doped graphyne and pyrazine‐modified graphyne: A computational and comparative study

Hou

Fang

Liu

2022

Int J of Quantum Chemistry

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“…We found that the β 0 value of the OM 3 + @GYs – (M = Li, Na, and K) depends on the atomic number of the alkali atom and the pore size of GY . Additionally, functional modification on the edge of graphyne is also an effective strategy to increase its static β 0 value. − In our previous study, replacing carbon atoms in the graphdiyne analog with boron or nitrogen atoms can improve the second-order NLO response, where N atom substitution has the best effect …”

Section: Introductionmentioning

confidence: 96%

“…24−26 In our previous study, replacing carbon atoms in the graphdiyne analog with boron or nitrogen atoms can improve the second-order NLO response, where N atom substitution has the best effect. 27 Inspired by these excellent properties, we have used the popular graphyne (GY) unit as the object to explore the second-order NLO properties of alkali-doped, BN-pairsubstituted graphynes. Several fascinating reports have provided the impetus for our research.…”

Section: Introductionmentioning

confidence: 99%

Influence of Alkali Metal Doping and BN Substitution on the Second-Order Nonlinear Optical Properties of Graphyne: A Theoretical Perspective

Hou

Fang

2022

Inorg. Chem.

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The electronic and nonlinear optical (NLO) properties of BN-substituted graphynes and the corresponding alkali-doped hybrid systems have been determined using density functional theory. When the carbon atoms in the graphyne are replaced by BN pairs, the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap (E gap) increases to some extent, and the static first hyperpolarizabilities (β0) of the novel systems hardly increase. However, when an alkali atom is introduced on the surface of BN-substituted graphyne, the doping effect can effectively modulate the electronic and NLO properties. Doping the alkali atom can significantly narrow the wide E gap of BN-substituted graphynes in the range of 1.03–2.03 eV. Furthermore, the doping effect brings considerable β0 values to these alkali-doped systems, which are 52–3609 au for Li-doped systems and 3258–211 053 au for Na/K-doped ones. The result reveals that the β0 values of alkali-doped complexes are influenced by the atomic number of alkali metals and the proportion of BN pairs. The nature of the excellent NLO responses of alkali-doped complexes can be understood by the low excitation energy of the crucial excited state and the analysis of the first hyperpolarizability density. Besides, these alkali-doped complexes have a deep-ultraviolet working region. Therefore, the combined effect of alkali metal doping and BN substitution can be an excellent strategy to design novel high-performance NLO materials based on graphyne.

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Properties, Synthesis and Emerging Applications of Graphdiyne: A Journey Through Recent Advancements

Nidhi,

Koppad,

Babu

et al. 2024

Top Curr Chem (Z)

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DFT study of the influence of boron/nitrogen substitution on the electronic and nonlinear optical properties of the benzene-substituted graphdiyne fragment

Cited by 5 publications

References 75 publications

Structural, electronic, and nonlinear optical properties of small silver clusters doped graphyne and pyrazine‐modified graphyne: A computational and comparative study

Structural, electronic, and nonlinear optical properties of small silver clusters doped graphyne and pyrazine‐modified graphyne: A computational and comparative study

Influence of Alkali Metal Doping and BN Substitution on the Second-Order Nonlinear Optical Properties of Graphyne: A Theoretical Perspective

Properties, Synthesis and Emerging Applications of Graphdiyne: A Journey Through Recent Advancements

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