Investigation of photocatalytic performance of GQD/Ir(III) complex nanocomposite: Effect of π-conjugation

Cui, Peng; Xue, Yuan

doi:10.1016/j.jallcom.2023.170668

Cited by 7 publications

(5 citation statements)

References 92 publications

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“…The η is expressed as [ 48 ]

\eta = \frac{V_{\text{oc}} J_{\text{sc}} \text{FF}}{P_{\text{in}}}

where V oc represents the open circuit voltage; J sc is the short‐circuit current; FF is the fill factor; P in represents the input power or irradiance. The calculation details of V oc , J sc and FF can be found in supplemental materials.…”

Section: Resultsmentioning

confidence: 99%

“…Faster carrier injection (short t inj ) and quicker carrier relaxation (short t relax ) promote a higher φ inj . [ 48 ] Conversely, γ coll evaluates how efficiently carriers are collected and transported to the electrodes. A higher γ coll suggests better carrier collection and reduced recombination losses.…”

Section: Resultsmentioning

confidence: 99%

“…Short transit time (short t trans ) and long carrier recombination time (long t rec ) contribute to a higher γ coll . [ 48 ] By optimizing both φ inj and γ coll through material engineering, effective carrier transport, and charge extraction mechanisms, one can significantly enhance energy conversion efficiency in semiconductor‐based devices such as solar cells and photodetectors. By meticulously considering these parameters and optimizing their values, engineers can design and develop more efficient and high‐performance electronic and optoelectronic devices.…”

Section: Resultsmentioning

confidence: 99%

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Probing the Optoelectronic Properties and Energy Conversion of Boron Nitride Quantum Dots: Impact of Oxygen Doping and Chemical Functionalization

Cui,

2023

Energy Tech

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Boron nitride quantum dots (BNQDs) are emerging nanomaterials with promising applications in photocatalysis and optoelectronics. Chemical functionalization effectively tunes the optoelectronic properties and photocatalytic performance of BNQDs. This study investigates the impact of oxygen doping and functionalization with urea, thiourea, and p‐phenylenediamine (PPD) on BNQD properties. Density functional theory calculations reveal that these functional groups introduce new electronic states within the bandgap, shifting absorption spectra and reducing the bandgap due to ligand molecular orbital contributions. Functionalization also adjusts the energy‐level alignment between BNQDs and cocatalysts, enhancing interfacial charge transfer. Oxygen‐doped, chemically functionalized BNQDs exhibit significantly higher first‐order hyperpolarizability, up to 17 times greater than pristine BNQDs, enabling superior optical nonlinearities. Additionally, PPD functionalization leads to a remarkable 18.2% photocatalytic energy conversion efficiency under simulated solar irradiation. These achieved quantum yields result from bandgap engineering, expanded light harvesting, increased exciton densities, prolonged exciton lifetimes, and improved charge separation and transfer dynamics. This study provides crucial insights into property tuning mechanisms, establishing the promising potential of chemically functionalized BNQDs for energy conversion and optoelectronic technologies.

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“…The η is expressed as [ 48 ]

\eta = \frac{V_{\text{oc}} J_{\text{sc}} \text{FF}}{P_{\text{in}}}

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Probing the Optoelectronic Properties and Energy Conversion of Boron Nitride Quantum Dots: Impact of Oxygen Doping and Chemical Functionalization

Cui,

2023

Energy Tech

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“…The HOMO levels follow thiourea < pristine < urea < PPD, with thiourea having the lowest HOMO to facilitate charge transfer, while the LUMO levels follow PPD > pristine > thiourea > urea, with PPD having the highest LUMO to enable redox reactions. Additionally, the suitable alignments of LUMO and HOMO levels with the conduction band minimum (CBM: −4.0 eV [48]) of TiO 2 and HOMO (−4.8 eV [48]) of redox pairs enable charge injection and ground-state regeneration. PPD and thiourea induce the most favorable electronic structure changes by matching the reduced bandgap to target redox potentials.…”

Section: Geometrical Structure and Electronic Structuresmentioning

confidence: 99%

“…This property facilitates two key roles in the quantum danceenhancing light absorption and accelerating electron-hole pair separation by inducing powerful local electronic fields to prevent their recombination, thereby significantly improving the efficiency of photocatalytic events. The calculation details of κ can be found in previous publications [48].…”

Section: Nonlinear Opticsmentioning

confidence: 99%

Tailoring optical and photocatalytic properties of sulfur-doped boron nitride quantum dots via ligand functionalization

Cui,

2024

Nanotechnology

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Boron nitride quantum dots (BNQDs) have emerged as promising photocatalysts due to their excellent physicochemical properties. This study investigates strategies to enhance the photocatalytic performance of BNQDs through sulfur-doping (S-BNQDs) and edge-functionalization with ligands (urea, thiourea, p-phenyl-enediamine (PPD)). To analyze the geometry, electronic structure, optical absorption, charge transfer, and photocatalytic parameters of pristine and functionalized S-BNQDs, we performed density functional theory calculations. The results showed that S-doping and ligand functionalization tune the bandgap, band energies, and introduce mid-gap states to facilitate light absorption, charge separation, and optimized energetics for photocatalytic redox reactions. Notably, the PPD ligand induced the most substantial bandgap narrowing and absorption edge red-shift by over 1 electron volt (eV) compared to pristine S-BNQD, significantly expanding light harvesting. Additionally, urea and PPD functionalization increased the charge transfer length by up to 2.5 times, effectively reducing recombination. On the other hand, thiourea functionalization yielded the most favorable electron injection energetics. The energy conversion efficiency followed the order: PPD (15.0%) > thiourea (12.0%) > urea (11.0%) > pristine (10.0%). Moreover, urea functionalization maximized the first-order hyperpolarizability, enhancing light absorption. These findings provide valuable insights into tailoring S-BNQDs through strategic doping and functionalization to develop highly efficient, customized photocatalysts for sustainable applications.

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Exploring the dual capabilities of BNQDs: a comprehensive study on enhancing photoelectric performance and photoluminescence via ligand functionalization

Cui,

Wu,

Zhiwei

2023

J Mol Model

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Investigation of photocatalytic performance of GQD/Ir(III) complex nanocomposite: Effect of π-conjugation

Cited by 7 publications

References 92 publications

Probing the Optoelectronic Properties and Energy Conversion of Boron Nitride Quantum Dots: Impact of Oxygen Doping and Chemical Functionalization

Probing the Optoelectronic Properties and Energy Conversion of Boron Nitride Quantum Dots: Impact of Oxygen Doping and Chemical Functionalization

Tailoring optical and photocatalytic properties of sulfur-doped boron nitride quantum dots via ligand functionalization

Exploring the dual capabilities of BNQDs: a comprehensive study on enhancing photoelectric performance and photoluminescence via ligand functionalization

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