Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

“…The value of μ increases with an increase in the polarity of a molecule, which improves the solubility of any molecule in the respective solvent. 31 A molecule’s solubility is intimately associated with a well-ordered geometry of active layer while constructing a solar device. A smooth, thin-film morphology in OSCs leads to efficient charge transfer and enhances its efficiency.…”

Section: Results and Discussionmentioning

confidence: 99%

“…The molecular solubility in solvents is estimated by the measured electronic density of an organic molecule in a given solvent. The value of μ increases with an increase in the polarity of a molecule, which improves the solubility of any molecule in the respective solvent . A molecule’s solubility is intimately associated with a well-ordered geometry of active layer while constructing a solar device.…”

Section: Results and Discussionmentioning

confidence: 99%

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

et al. 2022

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Small-molecule (SM)-based organic solar cells (OSCs) have dominated the photovoltaic industry on account of their efficient optical and electronic properties. This quantum mechanical study addresses a DFT study of pentacyclic aromatic bislactam (PCL)-based small molecules for extremely proficient OSCs. Five novel small molecules ( PCLM1–PCLM5 ) retaining the A−π–A−π–D−π–A−π–A arrangement were fabricated from the reference PCLR . At the MPW1PW91/6-31G** level of theory, detailed profiling of these novel molecules was performed by accurately following DFT, along with the time-dependent density functional theory (TD-DFT) hypothetical simulations to analyze the UV–visible absorption (λ max ), light-harvesting efficiency (LHE), dipole moment (μ), fill factor (FF), open-circuit voltage ( V OC ), power conversion efficiency (PCE), frontier molecular orbitals (FMOs), binding energy ( E b ), density of states (DOS), electrostatic potential (ESP), and transition density matrix (TDM) plots. Alteration of peripheral acceptors in all of the molecular structures drastically modified their charge-transfer properties, such as a strong light-harvesting capability in the range of 0.9993–0.9998, reduced exciton E b (from 0.34 to 0.39 eV), a reduced bandgap ( E g ) in the range of 1.66–1.99 eV, an elevated λ max (775–959 nm) along with a higher μ in the solvent phase (1.934–7.865 D) when studied in comparison with PCLR , possessing an LHE of 0.9986, an E b of 0.40, an E g 2.27 eV, λ max at 662 nm, and a μ of 0.628 D. The FMO analysis revealed the uniform dispersal of charge density entirely along the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals in newly constructed moieties. Electron as well as hole mobility rates, V OC , FF, and PCE of all novel molecules (PCLM1–PCLM5) were higher as compared with those of PCLR , ultimately making them exceptional candidates for solar devices. Focusing on the outcomes, terminal acceptor modification was found to be a suitable method for the development of highly tuned OSCs in the future.

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“…Graphdiyne (GDY) is essentially different from the zero bandgap of graphene, which has a tunable direct bandgap of .46-1.39 eV (according to different simulated methods) [18][19][20], indicating that GDY has great application potential in photonic devices. Recently, (super)alkali and gold/silver cluster doped graphdiyne molecules have been predicted to be potentially excellent NLO materials [21][22][23][24][25][26]. Iqbal et al [25,26] investigated the molecular structures and NLO properties of gold/silver cluster doped graphyne; Ag doped two-unit celled graphyne possesses a larger β 0 than Ag doped one-unit celled graphyne.…”

mentioning

confidence: 99%

“…Recently, (super)alkali and gold/silver cluster doped graphdiyne molecules have been predicted to be potentially excellent NLO materials [21][22][23][24][25][26]. Iqbal et al [25,26] investigated the molecular structures and NLO properties of gold/silver cluster doped graphyne; Ag doped two-unit celled graphyne possesses a larger β 0 than Ag doped one-unit celled graphyne. Doping carbon materials with heteroatoms is an efficient method to prepare related carbon-based derivatives, and the atomic doping method can tune some relevant fundamental properties, such as morphology and electronic structure [27].…”

mentioning

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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Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

Abstract: This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne complexes.

Cited by 35 publications

References 56 publications

DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

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

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