A Numerical Simulation Study of the Impact of Kesterites Hole Transport Materials in Quantum Dot-Sensitized Solar Cells Using SCAPS-1D DOI Creative Commons

Sindisiwe Jakalase,

Azile Nqombolo, Edson L. Meyer

et al.

Nanomaterials, Journal Year: 2024, Volume and Issue: 14(24), P. 2016 - 2016

Published: Dec. 15, 2024

Energy generation and storage are critical challenges for developing economies due to rising populations limited access clean energy resources. Fossil fuels, commonly used production, costly contribute environmental pollution through greenhouse gas emissions. Quantum dot-sensitized solar cells (QDSSCs) offer a promising alternative their stability, low cost, high-power conversion efficiency (PCE) compared other third-generation cells. Kesterite materials, known excellent optoelectronic properties chemical have gained attention potential as hole transport layer (HTL) materials in In this study, the SCAPS-1D numerical simulator was analyze cell with configuration FTO/TiO2/MoS2/HTL/Ag. The electron (ETL) titanium dioxide (TiO2), while Cu2FeSnS4 (CFTS), Cu2ZnSnS4 (CZTSe), Cu2NiSnS4 (CNTS), Cu2ZnSnSe4 (CZTSSe) kesterite were evaluated HTLs. MoS2 quantum dot served absorber, FTO anode silver back metal contact. CFTS material outperformed others, yielding PCE of 25.86%, fill factor (FF) 38.79%, short-circuit current density (JSC) 34.52 mA cm−2, an open-circuit voltage (VOC) 1.93 V. This study contributes advancement high-performance QDSSCs.

Language: Английский

Fluorenyl-corroles: Characterization, photophysical, photobiological, and DNA/BSA-binding properties of novel examples DOI

Bruna Matiuzzi Rodrigues,

Carlos C. Diniz,

Mateus H. Köhler

et al.

Journal of Photochemistry and Photobiology A Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 116112 - 116112

Published: Oct. 1, 2024

Language: Английский

Citations

2
Highly Efficient β‐Functionalized Oxidomolybdenum(V) Corroles for Catalytic Oxidative Bromination of Phenols at Room Temperature DOI
Inderpal Yadav, Ved Prakash,

Ram R. Kaswan

et al.

European Journal of Inorganic Chemistry, Journal Year: 2023, Volume and Issue: 26(34)

Published: Sept. 19, 2023

Abstract Two new β ‐functionalized oxidomolybdenum(V) corroles, oxido[3‐formyl‐5,10,15‐triphenylcorrolato]molybdenum(V) ( Mo‐1 ) and oxido[3‐dicyanovinyl‐5,10,15‐triphenylcorrolato]molybdenum(V) Mo‐2 were synthesized characterized by various spectroscopic techniques electrochemical studies. manifests splitted B bands due to x y polarizations highly red shifted longest Q the electron‐deficient nature of dicyanovinyl group. EPR data showed that these complexes exhibit an axial compression with d xy 1 configuration. DFT studies revealed HOMO LUMO orbitals are stabilized in relative . exhibits two successive reversible reductions oxidation potentials cyclic voltammetry. Surprisingly, three oxidations; one extra reduction could possibly be moiety. The catalytic activities for oxidative bromination phenols using H 2 O ‐KBr‐HClO 4 mixture water have been explored exhibited excellent activity at a very low catalyst loading 0.0030 0.0028 mol%, respectively. Both Mo(V) corroles manifest much higher conversion TOF (59801–71174 h −1 earlier reported meso (20781–61646 ). Hence, mimic vanadium bromoperoxidase (VBPO) act as functional models applications. These catalysts reused upto 3 cycles rate 82 % indicating their thermal chemical stabilities.

Language: Английский

Citations

6
A photoelectrochemical immunosensor based on cobalt corrole sensitized carbon nitride for human norovirus detection DOI
Junchao Qian, Yun Chen, Guifen Lu

et al.

Sensors and Actuators B Chemical, Journal Year: 2024, Volume and Issue: 418, P. 136348 - 136348

Published: July 26, 2024

Language: Английский

Citations

1
Turning on Singlet Oxygen Generation by Outer‐Sphere Microenvironment Modulation in Porphyrinic Covalent Organic Frameworks for Photocatalytic Oxidation DOI
Suleman Suleman, Yi Zhang, Yunyang Qian

et al.

Angewandte Chemie, Journal Year: 2023, Volume and Issue: 136(2)

Published: Nov. 29, 2023

Abstract Singlet oxygen ( 1 O 2 ) is ubiquitously involved in various photocatalytic oxidation reactions; however, efficient and selective production of still challenging. Herein, we reported the synthesis nickel porphyrin‐based covalent organic frameworks (COFs) incorporating functional groups with different electron‐donating/‐withdrawing features on their pore walls. These established a dedicated outer‐sphere microenvironment surrounding Ni catalytic center that tunes activity COFs for ‐mediated thioether oxidation. With increase electron‐donating ability groups, modulated turns from yield nearly zero by cyano group functionalized COF to an excellent 98 % methoxy one. Electronic property investigation density‐functional theory (DFT) calculations suggested distinct excitonic behaviors attributed diverse band energy levels orbital compositions are responsible activities. This study represents first regulation generating reactive species (ROS) based strategy modulation COFs.

Language: Английский

Citations

2
Exploring nitric acid's role in photo-catalytic conversion: Synergy with phosphorus corrole for enhanced mesitylene transformation DOI Creative Commons
Xuan Zhan, Zakir Ullah

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 563, P. 114229 - 114229

Published: May 22, 2024

Nitric acid (HNO3) has garnered attention as a versatile reagent in laboratory and industrial settings, primarily known for its role explosives fertilizer production. Recent studies have explored application catalytic processes, particularly electro- photo-catalysis, including involvement nitrogen fixation oxidation. This study investigates the photo-catalytic performance of HNO3 conversion mesitylene to 3,5-dimethylbenzaldehyde, an industrially significant compound. Our results reveal successful under irradiation conditions, with systematic optimizations indicating optimal concentration 0.2 M HNO3. Mechanistic employing scavenger assays suggest hydroxyl radicals formation aldehydes. Furthermore, synergistic effects between phosphorus corrole photosensitizers enhance performance. Subsequent optimization reaction conditions yields maximum yield 45 % 3,5-dimethylbenzaldehyde. Expansion scope include toluene derivatives demonstrates varying yields, influenced by substituent effects. Notably, combination catalyst leads improved compared alone. These findings underscore potential photo-catalyst highlight opportunities novel design practical applications.

Language: Английский

Citations

0
Exploring Nitric Acid's Role in Photo-Catalytic Conversion: Synergy with Phosphorus Corrole for Enhanced Mesitylene Transformation DOI
Zakir Ullah, Xuan Zhan

Published: Jan. 1, 2024

Language: Английский

Citations

0
Inverse Photoemission Spectroscopy of Coinage Metal Corroles: Comparison with Solution-Phase Electrochemistry DOI Creative Commons
L. Giovanelli,

Y. Ksari,

Hela Mrezguia

et al.

ACS Organic & Inorganic Au, Journal Year: 2024, Volume and Issue: 4(5), P. 485 - 491

Published: June 19, 2024

A combined direct and inverse photoemission study of coinage metal corroles suggests that the latter technique, in favorable cases, can provide some additional information relative to electrochemical measurements. Thus, whereas spectroscopy (IPES) provides electron affinities for addition different unoccupied orbitals, reduction potentials shed light on energetics successive additions. While all three triphenylcorrole (TPC) complexes exhibit similar ionization potentials, they dramatically spectra. For Cu[TPC], lowest-energy IPES feature (0.74 eV) is found be exceedingly close Fermi level; it significantly higher Ag[TPC] (1.65 much Au[TPC] (2.40 eV). These differences qualitatively mirror those observed are related a partially metal-centered LUMO case Cu- fully corrole-based Au[TPC]; orbital corresponds LUMO+1 Ag[TPC].

Language: Английский

Citations

0
Recent Advances in the Functionalization of Formyl and Acroleyl Appended Corroles DOI
Inderpal Yadav, Divyansh Dhiman, Muniappan Sankar

et al.

Chemical Communications, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

The recent progress regarding the synthesis and functionalization of formyl/acroleyl substituted corroles their reactivity with active methylene compounds pyrroles are highlighted.

Language: Английский

Citations

0
Engineering Corrole and Porphyrin-Based Multivariate Metal–Organic Frameworks for Si–H Bond Insertion DOI
Huan Lin, Qijie Mo, Yufei Wang

et al.

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 6, 2024

As a contracted porphyrin analogue, corrole shows more acidic and trinegative/triprotic nature compared with in the field of coordination chemistry. However, direct introduction into metal–organic framework is quite difficult due to its lower C2V symmetry. Herein, we report one-pot synthesis series porphyrin-based multivariate porphyrinic frameworks M1(TCPC)@M2-PCN-222 (M1 = CuIII, MnIII, FeIVCl; TCPC 5,10,15-tris(4-carboxyphenyl) corrole; M2 CoII, CuII, NiII, FeIIICl) applied them insertion Si–H bond α-diazoacetates. The resultant FeCl(TCPC)@Ni-PCN-222 displayed highest efficiency turnover number 796 based on amount Fe, which could be reused at least 5 times without negligible loss activity. Mechanistic studies disclosed that reactivity came from synergistic effect between FeCl(TCPC) Ni-PCN-222, acted as active site formation metal-carbene, whereas Ni-PCN-222 helped condense silane molecules for boosting bond.

Language: Английский

Citations

0
A Numerical Simulation Study of the Impact of Kesterites Hole Transport Materials in Quantum Dot-Sensitized Solar Cells Using SCAPS-1D DOI Creative Commons

Sindisiwe Jakalase,

Azile Nqombolo, Edson L. Meyer

et al.

Nanomaterials, Journal Year: 2024, Volume and Issue: 14(24), P. 2016 - 2016

Published: Dec. 15, 2024

Energy generation and storage are critical challenges for developing economies due to rising populations limited access clean energy resources. Fossil fuels, commonly used production, costly contribute environmental pollution through greenhouse gas emissions. Quantum dot-sensitized solar cells (QDSSCs) offer a promising alternative their stability, low cost, high-power conversion efficiency (PCE) compared other third-generation cells. Kesterite materials, known excellent optoelectronic properties chemical have gained attention potential as hole transport layer (HTL) materials in In this study, the SCAPS-1D numerical simulator was analyze cell with configuration FTO/TiO2/MoS2/HTL/Ag. The electron (ETL) titanium dioxide (TiO2), while Cu2FeSnS4 (CFTS), Cu2ZnSnS4 (CZTSe), Cu2NiSnS4 (CNTS), Cu2ZnSnSe4 (CZTSSe) kesterite were evaluated HTLs. MoS2 quantum dot served absorber, FTO anode silver back metal contact. CFTS material outperformed others, yielding PCE of 25.86%, fill factor (FF) 38.79%, short-circuit current density (JSC) 34.52 mA cm−2, an open-circuit voltage (VOC) 1.93 V. This study contributes advancement high-performance QDSSCs.

Language: Английский

Citations

0