Vibrationally-resolved absorption and fluorescence spectra of chemically modified 2D hexagonal boron nitride quantum dots

Abdelsalam, Hazem; Osman, Waleed; Abd‐Elkader, Omar H.; Zhang, Qinfang

doi:10.1016/j.cplett.2022.140025

Cited by 7 publications

(4 citation statements)

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“…The original BN bond length measures 1.43 Å. [ 35 ] Introducing oxygen atoms into BNQDs through doping brings distinct changes in the bond lengths surrounding these impurities. This change results from the differing atomic radii of the impurity atoms.…”

Section: Resultsmentioning

confidence: 99%

“…The electrical conductivity of pristine BNQDs is limited due to their insulating nature, characterized by an energy gap of approximately 5.5 eV. [ 35 ] However, it can be enhanced through oxygen doping, which introduces new electronic states within the bandgap. [ 22 ] This enables the excitation of charge carriers at lower energies.…”

Section: Resultsmentioning

confidence: 99%

“…Previous research has demonstrated its efficacy in examining the optoelectronic properties and energy conversion of C/S/O-doped BNQDs. [22,35] We conducted DFT calculations using the B3LYP hybrid functional [36] and the 6-311 þ G(2 d) basis set [37] within the Gaussian 09 software. [38] First, we optimized the geometry, followed by vibrational frequency calculations to ensure that the optimized structures represent minima on the potential energy surface.…”

Section: Methodsmentioning

confidence: 99%

“…Previous research has demonstrated its efficacy in examining the optoelectronic properties and energy conversion of C/S/O‐doped BNQDs. [ 22,35 ]…”

Section: Methodsmentioning

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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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

“…Previous research has demonstrated its efficacy in examining the optoelectronic properties and energy conversion of C/S/O‐doped BNQDs. [ 22,35 ]…”

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations