Graphene quantum dots (GQD) and edge-functionalized GQDs as hole transport materials in perovskite solar cells for producing renewable energy: a DFT and TD-DFT study

Kumar, Anjan; Sayyed, M. I.; Punina, Diego; Naranjo, Eugenia; Jácome, Edwin; Abdulameer, Maha Khalid; Albazoni, Hamza Jasim; Shariatinia, Zahra

doi:10.1039/d3ra05438a

Cited by 3 publications

(2 citation statements)

References 63 publications

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“…Exploitation of interactions between nanocrystals may create an opportunity to develop new photovoltaic devices that break the Shockley–Queisser efficiency limit of solar cells. − Active control of quantum-dot superstructures allows the promotion of carrier multiplication, in which the absorption of a single photon leads to the generation of multiple electron–hole pairs to improve charge generation efficiency. Recent works − have shown the possibility to assemble semiconductor nanocrystals, and quantum dots, to investigate the interplay between nanocrystal structures, particle interactions, electronic states, and charge carrier transport for photovoltaic devices.…”

Section: Introductionmentioning

confidence: 99%

Optoelectronic Properties of Nitrogen-Doped Hexagonal Graphene Quantum Dots: A First-Principles Study

Vu Nhat,

Duy,

Tran

et al. 2024

ACS Omega

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Graphene quantum dots have been widely studied owing to their unique optical, electrical, and optoelectrical properties for various applications in solar devices. Here, we investigate the optoelectronic properties of hexagonal and nitrogen-doped graphene quantum dots using the first-principles method. We find that doping nitrogen atoms to hexagonal graphene quantum dots results in a significant red shift toward the visible light range as compared to that of the pristine graphene quantum dots, and the doped nitrogen atoms also induce a clear signature of anisotropy of the frontier orbitals induced by the electron correlation between the doped nitrogen atoms and their adjacent carbon atoms. Moreover, time-dependent density functional theory calculations with the M06-2X functional and 6-311++G(d,p) basis set reproduce well the experimental absorption spectra reported recently. These results provide us with a novel approach for more systematic investigations on next-generation solar devices with assembled quantum dots to improve their light selectivity as well as efficiency.

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Section: Introductionmentioning

confidence: 99%

Optoelectronic Properties of Nitrogen-Doped Hexagonal Graphene Quantum Dots: A First-Principles Study

Vu Nhat,

Duy,

Tran

et al. 2024

ACS Omega

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“…Table S2: Comparative analysis of GQDs with different functional groups or dopant attached at different positions and their respective HOMO-LUMO energy gap. References [ 18 , 46 , 47 , 48 , 49 , 50 , 51 , 52 , 53 ] are cited in the supplementary materials.…”

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confidence: 99%

Role of Functional Groups in Tuning Luminescence Signature of Solution-Processed Graphene Quantum Dots: Experimental and Theoretical Insights

Ke,

Azam,

Ali

et al. 2024

Molecules

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Zero-dimensional graphene quantum dots (GQDs) present unique optoelectronic properties in the large-spectrum range from UV to visible. However, the origin of luminescence in GQDs is still a debatable question. Therefore, the present work investigates the features of trap-mediated and edge-state-functionalized group-associated luminescence enhancement of GQDs. The attached functional groups’ involvement in the upsurge of photoluminescence has been discussed theoretically as well as experimentally. In addition, the role of the aromatic ring, the functional group attached, and their positions of attachment to the aromatic ring to tune the emission wavelength and Raman modes have been elucidated theoretically as well as experimentally. We found that in the case of the –OH group attached outside of the aromatic ring, the long-range π hybridization dominates, which suggests that the emission from this model can be dictated by long-range π hybridization. In particular, we found that oxygen-containing functional groups attached outside of the aromatic ring are the main source of the luminescence signature in GQDs. Furthermore, density functional theory (DFT) indicates that the –OH functional group attached outside of the aromatic ring perfectly matched with our experimental results, as the experimental bandgap (2.407 eV) is comparable with the theoretical simulated bandgap (2.399 eV) of the –OH group attached outside of the aromatic ring.

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Design and Numerical Simulation of CuBi2O4 SCs with GQDs as Hole Transport Layer: Ideal and Non-ideal Conditions

Panachikkool,

Asaithambi

et al. 2024

Preprint

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The simulation of ideal and non-ideal conditions using the SCAPS-1D simulator for novel structure Ag/FTO/CuBi2O4/GQD/Au was done for the first time. The recombination of charge carriers in CuBi2O4 is an inherent problem due to very low hole mobility and polaron transport in the valence band. The in-depth analysis of the simulation result revealed that GQDs can act as an appropriate hole transport layer (HTL) and can enhance the hole transportation. The simulation was done under ideal and nonideal conditions. The non-ideal conditions include parasitic resistances, reflection losses, radiative, and Auger recombination whereas the ideal condition was studied without the inclusion of any losses. Under ideal conditions, the cell Ag/FTO/CuBi2O4/GQD/Au exhibited a photovoltaic (PV) parameter such as open circuit voltage (Voc), short circuit current (Jsc), fill factor (FF), photo conversion efficiency (PCE) are 1.39V, 25.898 mA/cm2, 90.92%, and 32.79%, respectively. The effect of various cell parameters such as the thickness of the absorber layer, HTL layer, and FTO, acceptor and defect density, the bandgap of the absorber and HTL layer, series and shunt resistance, back and front contact materials, radiation and Auger recombination of the absorber layer, reflection losses on the efficiency of the proposed cell is analysed. The drastic reduction in all PV parameters was observed under non-ideal conditions and the PV parameters are Voc (1.22V), Jsc (2.904 mA/cm2), FF (86.3), and PCE of 3.06%. The charge kinetics such as impedance, conductivity, and capacitance plots, and possible reasons for reductions in PV parameters are discussed in detail.

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Graphene quantum dots (GQD) and edge-functionalized GQDs as hole transport materials in perovskite solar cells for producing renewable energy: a DFT and TD-DFT study

Abstract: This study investigated the potential suitability of graphene quantum dots (GQD) and certain edge-functionalized GQDs (GQD-3Xs) as hole transport materials (HTMs) in perovskite solar cells (PSCs).

Cited by 3 publications

References 63 publications

Optoelectronic Properties of Nitrogen-Doped Hexagonal Graphene Quantum Dots: A First-Principles Study

Optoelectronic Properties of Nitrogen-Doped Hexagonal Graphene Quantum Dots: A First-Principles Study

Role of Functional Groups in Tuning Luminescence Signature of Solution-Processed Graphene Quantum Dots: Experimental and Theoretical Insights

Design and Numerical Simulation of CuBi2O4 SCs with GQDs as Hole Transport Layer: Ideal and Non-ideal Conditions

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