HOMO Energy Levels Research Articles

Solution-processed organic/inorganic heterojunction synaptic transistor for neuromorphic computing

Abstract Artificial synaptic devices are the hardware foundation of modern computing systems which have shown great potential in overcoming the bottleneck of traditional von-Neumann computing architectures. Organic synaptic transistors have garnered considerable attention due to their merits, such as low cost, low weight, and mechanical flexibility. Various materials are utilized for the charge-capture layer in organic synaptic transistors. Indium gallium zinc oxide (IGZO) is a typical metal oxide semiconductor with a wide bandgap, high carrier mobility, and stable characteristics. Moreover, IGZO is an n-type semiconductor with a lower HOMO and LUMO energy level compared to p-type semiconductor, which has great potential as a capture material to fabricate high-performance synaptic devices. However, the application of IGZO as the trapping layer in organic synaptic transistors has received limited attention. Consequently, an organic synaptic transistor based on organic/inorganic heterojunction was developed. The impact of program/erase time on memory performance was investigated, revealing that the memory window and memory ratio increased as the write/erase time was extended. Additionally, typical synaptic behavior were successfully emulated, including excitatory/inhibitory postsynaptic current (EPSC/ IPSC), paired-pulse facilitation (PPF), paired-pulse depression (PPD), high-pass filtering characteristics, and the transformation of short-term plasticity (STP) to long-term plasticity (LTP). Notably, the synaptic transistor based on an inorganic-organic bilayer heterojunction achieved a high recognition accuracy of 89.2% using the MNIST dataset for handwritten digit training. This study provides a facile route for fabricating high-performance synaptic transistors, paving the way for the development of advanced brain-like computers.

Photothermally Cross-Linkable Polymeric Hole Transport Material Functionalized with Azide for High-Performance Quantum Dot Light-Emitting Diodes.

Poly[(9,9-dioctylfluorenyl-2,7-diyl)-alt-(4,4'-(N-(4-butylphenyl)))] (TFB) is a widely used hole transport material (HTM) in quantum dot light-emitting diodes (QLEDs). However, TFB-based solution-processed QLEDs face several challenges, including interlayer erosion, low hole mobility, shallow energy level of the highest occupied molecular orbital, and current leakage, which compromise the device efficiency and stability. To overcome these challenges, bromine and azide-based photothermally cross-linkable TFB derivatives, i.e., TFB-Br and TFB-N3, were designed and synthesized. TFB-N3 photothermally cross-linked under 254 nm ultraviolet light at 140 °C exhibited excellent solvent resistance within 30 s. Furthermore, the photothermally cross-linked TFB-N3 formed a compact three-dimensional (3D) network in QLEDs, enhancing hole transport and reducing the leakage current. Moreover, the HOMO energy level in photothermally cross-linked TFB-N3 decreased to -5.39 eV from that in TFB (-5.30 eV), reducing the hole transport energy barrier. Thus, the charge balance in the quantum dot (QD) layer was enhanced, and the current leakage was reduced, improving the overall QLED performance. The photothermally cross-linked TFB-N3-based QLEDs achieved a maximum external quantum efficiency of 19.53%, i.e., 61% higher than that of devices using TFB. Moreover, the T90 lifetime of the photothermally cross-linked TFB-N3-based QLEDs was 4.49 times longer than that of TFB-based devices. The proposed strategy demonstrates that incorporating azide groups into polymeric HTMs can considerably enhance their hole transport and solvent resistance and reduce leakage current, improving QLED efficiency and stability.

Electron-Rich Heptacyclic S,N Heteroacene Enabling C-Shaped A-D-A-type Electron Acceptors With Photoelectric Response beyond 1000Nm for Highly Sensitive Near-Infrared Photodetectors.

A highly electron-rich S,N heteroacene building block is developed and condensed with FIC and Cl-IC acceptors to furnish CT-F and CT-Cl, which exhibit near-infrared (NIR) absorption beyond 1000nm. The C-shaped CT-F and CT-Cl self-assemble into a highly ordered 3D intermolecular packing network via multiple π-πinteractions in the single crystal structures. The CT-F-based organic photovoltaic (OPV) achieved an impressive efficiency of 14.30% with a broad external quantum efficiency response extending from the UV-vis to the NIR (300-1050nm) regions, outperforming most binary OPVs employing NIR A-D-A-type acceptors. CT-Cl possesses a higher surface energy than CT-F, promoting vertical phase segregation and resulting in its preferential accumulation near the bottom interface of the blend. This arrangement, combined with the lower HOMO energy level of CT-Cl, effectively reduces undesired hole and electron injection under reverse voltage. The PM6:CT-Cl-based organic photodetectors (OPDs) devices achieved an ultra-high shot-noise-limited specific detectivity (Dsh*) values exceeding 1014 Jones in the NIR region from 620 to 1000nm, reaching an unprecedentedly high value of 1.3 × 1014 Jones at 950nm. When utilizing a 780nm light source, the PM6:CT-Cl-based OPDs show record-high rise/fall times of 0.33/0.11µs and an exceptional cut-off frequency (f-3dB) of 590kHz at -1V.

Multiple Near-Infrared Chromisms of a Heteromerous Overcrowded Ethylene with Large Permanent Dipole Moment.

An overcrowded ethylene composed of electron-donating anion, naphthoxide, and electron-accepting cation, acridinium, has been synthesized. It is in equilibrium between a folded conformer having a smaller permanent dipole moment with visible light absorption and a twisted conformer having a larger permanent dipole moment with NIR light absorption. The overcrowded ethylene shows multiple NIR chromisms, such as solvatochromism, thermochromism, mechanochromism, vapochromism, halochromism, and amphoteric electrochromisms, which are caused by the conformational change between folded and twisted conformers or by controlling the energy difference between the HOMO of the donor moiety and the LUMO of the acceptor moiety. The small difference between the HOMO energy level of naphthoxide moiety and the LUMO energy level of acridinium moiety, and their weak interaction are crucial for NIR absorption and large dipole moment in the twisted conformer. The drastic change in the ratio of folded and twisted conformers by changing the polarity of solvents, the detection of CO2, and the disappearance of NIR absorption by electrochemical oxidation and reduction are noteworthy for this new type of organic dye.

Introduction of substituents for tuning the redox properties of benzoate-bridged paddlewheel diruthenium(II,II) complexes: what does the OH group bring?

Benzoate-bridged paddlewheel diruthenium(II,II) complexes ([RuII,II2(RnArCO2)4(Lax)2] (Lax = axial ligand); [RuII,II2]) exhibit reversible redox activity involving the oxidized species [RuII,III2]+. The redox activity can be finely tuned over a broad potential range by altering the substituent R on the benzoate-bridging ligand RnArCO2-. The electronic contributions of the substituents R depend on their type and position, as was empirically demonstrated by Hammett for substituents at the meta- and para-positions. However, the substituent effect at the ortho-position is not solely determined by the electronic contribution of R but also by steric hindrance between the o-substituents and adjacent carboxylate groups. Nevertheless, an OH group at the o-position did not provide any steric hindrance, leading to a strong electron-withdrawing effect owing to intramolecular hydrogen bonding between the o-OH group and the adjacent carboxylate group, despite the electron-donating ability of the m- and p-OH groups. The OH group at the o-position induced a significant shift in the redox potential and HOMO energy levels of the [RuII,II2] complexes, thereby stabilizing the [RuII,II2] state. The redox potential and HOMO can be adjusted by introducing additional substituents, such as F, Cl, Me, OMe, and CF3 groups, to cover a wide range, in accordance with an extended Hammett law that considers the contribution of the o-position.

Non-Conjugated Gridized Nanopolymers as an Efficient Hole-Transport Material for Blue Perovskite Light-Emitting Diodes.

Despite the remarkable advancements in perovskite light-emitting diode (PeLED) technology, the development of blue PeLEDs has lagged. The primary bottleneck lies in the difficulty of finding hole transport materials (HTMs) that can both match the energy levels of blue perovskite materials and exhibit efficient hole transport performance. Herein, a novel non-conjugated polyethylene carbazole-based polymer (P-AGCz) is developed that has excellent solution processability and serves as an efficient dopant-free HTM for PeLEDs. The flexible non-conjugated polyethylene backbone of P-AGCz provides exceptional film-forming capabilities. Moreover, the A-shaped carbazole-based side chains deepen the HOMO energy level and minimize the recombination energy, enhancing its ability to inject and transport holes within PeLEDs. The PeLEDs employing P-AGCz as a low-cost, dopant-free polymer HTM have attained an external quantum efficiency (EQE) of 3.26%, which is 1.54 times greater than poly(N-vinylcarbazole) (PVK)-based devices, with a brightness enhancement of 584 cdm- 2 over the PVK-based devices. Furthermore, the P-AGCz-based devices exhibit higher current efficiency at lower driving voltages, indicating reduced energy consumption and expanded potential for future applications.

Emission-Tunable B←N Lewis Pair-Functionalized Naphthalenes.

Herein, we simultaneously synthesized three different double B←N Lewis pair-functionalized naphthalenes including the asymmetric BNNY and BNNO and the mirror-symmetric BNNR, via a one-pot method. The annulation modes of the B←N Lewis pairs and the substituents on the boron atoms efficiently tune the molecular frontier orbitals and emission colors. α-Position fusion leads to a significant enhancement of the HOMO energy level and a decrease in the HOMO-LUMO gap, while the electron-withdrawing groups attached to the boron atom make the LUMO energy level more stable. In particular, the LUMO energy level of BNNO is as low as -3.12 eV. BNNY, BNNO, and BNNR emit cyan, green, and red fluorescence at 509, 534, and 620 nm, respectively, with fluorescence quantum yields of 24 %, 49 %, and 30 %, respectively.

Modified triphenylamine donors with shallower HOMO energy levels to construct long-wavelength TADF emitters of efficient organic light-emitting diodes

Modified triphenylamine donors with shallower HOMO energy levels to construct long-wavelength TADF emitters of efficient organic light-emitting diodes

Judicious Molecular Design of 5H‑Dithieno[3,2‑b:2',3'‑d]Pyran-based Hole-Transporting Materials for Highly Efficient and Stable Perovskite Solar Cells.

The structural modification of hole-transporting materials (HTMs) is an effective strategy for enhancing photovoltaic performance in perovskite solar cells (PSCs). Herein, a series of dithienopyran (DTP)-based HTMs (Me-H, Ph-H, CF3-H, CF3-mF, and CF3-oF) is designed and synthesized by substituting different functional groups on the DTP unit and are used fabricating PSCs. In comparison with Me-H having two methyl substituents on the dithienopyrano ring, the Ph-H having two phenyl substituents on the ring exhibits higher PCEs. Notably, the incorporation of trifluoromethyl groups in CF3-H endows the molecule with a larger dipole moment, deeper HOMO energy level, better film morphology, closer molecular stacking, more efficient defect-passivation, enhanced hydrophobicity, and better photovoltaic performance when compared with the Ph-H counterpart. Furthermore, the HTMs of CF3-mF and CF3-oF, which feature fluorine-substituted triphenylamine, demonstrated excellent film-forming properties, more suitable energy levels, enhanced charge mobility, and improved passivation of the buried interface between HTMs and perovskite. As a result, PSCs employing CF3-mF and CF3-oF gave impressive PCEs of 23.41 and 24.13%, respectively. In addition, the large-area (1.00cm2) PSCs based on CF3-oF achieved a PCE of 22.31%. Moreover, the PSCs devices with CF3 series HTMs exhibited excellent long-term stability under different conditions.

Regulating Solvated Sheath with Anion Chelant Enables 4.6 V Ultra-Stable Commercial LiCoO2.

Increasing cut-off voltage of lithium cobalt oxide (LCO) (>4.6 V) is an effective strategy to satisfy the ever-increasing demand for high energy density. However, the irreversible phase transition significantly destroys the structure of high-voltage LCO, especially the surface lattice. Considering that the structural stability of LCO is primarily dominated by the intrinsic merits of electrode-electrolyte interface (EEI), we explored and disclosed the operating mechanism of anion chelating agent tris(pentafluorophenyl) borane (TPFPB) and regulate the CEI layer on LCO electrode. Benefiting from the high HOMO energy level and preferential decomposition of TPFPB-PF6 -, a robust LiF-rich CEI layer is constructed and greatly improves the stability of electrode/electrolyte interface. The well-designed electrolyte composed of 1 mol L-1 LiPF6 in EC/EMC with TPFPB additives endows Li/LCO half cells and 4 Ah Gr/LCO pouch cell with enhanced cycling stability under a high voltage condition. This work provides pave a new direction for the development of economical high-voltage LIBs.

Ionic liquid-catalyzed, microwave-assisted green synthesis of novel Coumarin-Schiff bases: Characterization, molecular docking, biological and DFT studies

A microwave assisted green protocol for the synthesis of coumarin-linked novel Schiff base compounds (CSB-I and CSB-II) were demonstrated by employing [TMG][OAc] ionic liquid (IL) as dual catalyst and solvent. The resulted compounds were characterized by several spectroscopic techniques such as FT-IR, 1H NMR, 13C NMR and GC–MS. The efficiency of the ionic liquid employed is evaluated by recycle and reuse of the same for number of cycles (upto 5). The HOMO and LUMO energy levels for each Schiff base were meticulously calculated using Density Functional Theory (DFT). The electrophilic and nucleophilic sites were identified by Molecular Electrostatic Potential (MESP) 3D plots, based on DFT computational analysis. Further, Global Chemical Reactivity Descriptor (GCRD) parameters including chemical potential (μ), chemical hardness (ղ), softness (S), electrophilicity index (ω) and electronegativity (χ) were also evaluated with precision. The molecular docking studies were also performed to evaluate the behavior of binding interaction of new Schiff bases (CSB-I and CSB-II) with mevalonate-5-diphosphatedecarboxylase (PDB ID: 1FI4) and human lanosterol 14-alpha-demethylase, CYP51 (PDB ID: 3LD6) proteins. The outcome of this study reveals that CSB-I exhibited strong binding to both the proteins as compared to CSB-II. The antibacterial study revealed that CSB-I was highly effective against both Gram-positive and Gram-negative bacteria, while CSB-II showed moderate activity. In antifungal studies, both the compounds showed excellent activity profiles against yeast fungi, while both had only moderate effects on filamentous fungi.

Exploration of piperidine-2-carbaldehyde by spectroscopic, topology analysis, molecular docking, and molecular dynamic simulation with solvents effect – A DFT and TD-DFT approach

Density functional theory and spectroscopic techniques including Fourier Transform-IR, Fourier Transform-Raman, and UV–Visible are used in theoretical investigations on the compound Piperidine-2-carbaldehyde. The equilibrium shape, many molecule constituents, atom bonding, and vibrational frequencies are calculated using density functional theory. The Natural Bond Orbital researches and estimates the charge transfer of inter and intramolecular levels. The compound underwent topological investigations using QTAIM analysis. ELF, LOL, NCI and RDG analysis carried out. Using the HOMO and LUMO energy levels from the DFT method, all other relevant electronic factors that account for the biological activity of the compound are calculated. Simulated UV–Vis spectra with multiple solvents are used in the TD-DFT technique to determine the maximum absorption wavelength. In the qualitative and quantitative analysis, the volatile areas are identified by MEP and Fukui function analysis Molecular docking and drug-likeness are employed in drug discovery to treasure the ideal orientation of protein and ligand connections for neurological studies. The simulation of molecular dynamics confirms the interactions of the ligand on the protein framework.

Benzobisthiazole and rhodanine based low energy level small molecule donors for organic solar cells

At present, high-performance small molecule donors for organic solar cells (OSCs) are almost entirely composed of the electron donating core benzodithiophene (BDT), which has resulted in a lack of material diversity and further improvement. In this article, we constructed an A-π-A′-π-A conjugated structure using electron withdrawing group benzobisthiazole (BBT) core and rhodanine end group, and synthesized two small molecule donors BBTSM-3 and BBTSM-4. Under the dual electron withdrawing effects of BBT and rhodanine, the HOMO energy levels of BBTSM-3 and BBTSM-4 reached extremely low levels (−5.60 eV and −5.64 eV), but still matched well with the acceptor Y6. In addition, through reasonable side chain regulation, BBTSM-3 exhibited stronger crystallinity and weaker aggregation at the same time. This provides a reference point for the use of the electron withdrawing core and the regulation of side chains among small molecule donors.

(Invited) Photocatalytic Chemical Transformation in Dye-Sensitized Photoelectrochemical Cells for Lignin Valorization

Lignin is a plentiful natural aromatic resource, offering potential as a feedstock for alternative fuels and chemicals.1 Dye-sensitized photoelectrochemical cells (DSPEC) have been used to C-C bond cleavage of lignin to earn valuable aromatic compounds under mild conditions, low applied bias, and room temperature.2 An oxoammonium, generated through the oxidation of an aminoxyl radical mediator, facilitates selective reactions by oxidizing benzylic alcohol or aliphatic alcohol groups following C-C bond cleavage, lowering the bond dissociation energy.3 Activation of the oxoammonium is crucial for efficient catalytic reaction, achieved through hole transfer from the oxidized dye under illumination. The effectiveness is measured by photocurrent, reflecting the oxoammonium generation driving force, which is related to the Gibbs free energy between the aminoxyl radical mediator and the HOMO energy level of the sensitizer. Therefore, elucidating the impact of organic sensitizer with D-π-A structures on oxoammonium generation driving force is vital for lignin oxidative cleavage reaction. We adjusted the HOMO to achieve close to zero, negative, and positive oxoammonium generation driving forces by modifying triphenylamine based donor structure with substituents such as -H, -OCH3, and -carbazole. The resulting photocurrent density, interfacial activity, and the yield of the lignin degradation products were proportional to the driving force, indicating the importance of the sensitizer design in controlling the oxidative cleavage reaction. Figure 1

Combination of Transfer Learning and Chemprop Interpreter with Support of Deep Learning for the Energy Levels of Organic Photovoltaic Materials Prediction and Regulation.

It is challenging to build a deep learning predictive model using traditional data mining methods due to the scarcity of available data, and the model's internal decision-making process is often nonintuitive and difficult to explain. In this work, a directed message passing neural network model with transfer learning (TL) and chemprop interpreter is proposed to improve energy levels prediction and visualization for organic photovoltaic materials. The established model shows the best performance, with coefficient of determination reaching 0.787 for HOMO and 0.822 for LUMO in a small testing set after TL, compared to the other four models. Then, the chemprop interpreter analyzes local and global effects of 12 molecular structures on the energy levels for organic materials. After a comprehensive analysis of the energy level effects of nonfullerene Y-series, IT-series, and other organic materials, 12 new IT-series derivatives are designed. 1,1-dicyano-methylene-3-indanone (IC) end group halogenation can reduce HOMO and LUMO energy levels to varying degrees, while IC end group modified by electron-withdrawing aromatic groups can increase HOMO and LUMO energy levels and obtain relatively smaller electrostatic potential (ESP) to reducing intermolecular interactions. The influence of side-chain modification on energy levels is limited. It is worth mentioning that the predicted results of IT-series derivatives match density functional theory calculations. The model also shows good generalization and transferability for predicting the energy levels of other organic electronic materials. This work not only provides a cost-effective model for predicting the energy levels of organic photovoltaic materials but also explains the potential bridge between molecular structure and electronic properties.

Comparative theoretical analysis on the adsorption of cationic and anionic on metal iodides in water

This study focused on the comparative analysis of the adsorption of cationic safranine O (SF+) and anionic acid blue 25 (AB−) on (1 1 0) surface of magnesium, manganese, zinc, and nickel metal iodides using DFT and molecular dynamics (MD) simulation. The nature of the interactions has been thoroughly investigated by the HOMO/LUMO energy gap, global reactivity descriptors, Mulliken charge distribution, molecular electrostatic potential (MEP) map, adsorption energy, and natural bond orbital (NBO) analysis. The reactivity of the two dyes was compared based on the LUMO and HOMO energy levels. It was found that SF+ with a LUMO value of −0.991 eV and lower energy gap of 1.184 eV exhibits an electrophilic characteristic and high ability to be strongly adsorbed on the MI2. However, AB− exhibits a higher energy gap of 5.854 eV, indicating its lower reactivity compared to SF+. Mulliken charge distribution of the dyes and their MEP map also showed strongly negative and strongly positive sites. Subsequently, the stabilizing interactions of hyper-conjugation and charge delocalization have been evaluated. In addition, the MD simulation was employed to elucidate the mechanism of the dye’s adsorption on the adsorbent surfaces. The results suggest that the dyes are adsorbed on the four metal iodides in a close parallel position with less adsorption energy for SF+ compared to AB−. Finally, it was found that the Van der Waals forces are predominant in the adsorption process suggesting a physisorption mechanism in accordance with RDF analysis.

Band Engineering of Mn-P Alloy Enables HER-suppressed Aqueous Manganese Ion Batteries.

Aqueous manganese ion batteries hold potential for stationary storage applications owing to their merits in cost, energy density, and environmental sustainability. However, the formidable challenge is the instability of metallic manganese (Mn) anodes in aqueous electrolytes due to severe hydrogen evolution reaction (HER), which is more serious than the commonly studied Zn metal anodes. Moreover, the mechanism of HER side reactions has remained unclear. Herein, we design a series of Mn-P alloying anodes by precisely regulating their energy band structures to mitigate the HER issue. It is found that the serious HER primarily originates from the spontaneous Mn-H2O reaction driven by the excessively high HOMO energy level of Mn, rather than electrocatalytic water splitting. Owing to a reduced HOMO energy level and enhanced electron escape work function, the MnP anode achieves an evidently enhanced cycle durability (over 1000 hours at a high current density of 5 mA cm-2). The MnP||AgVO full cell with an N/P ratio of 4 exhibits better rate capability and extended cycle life (7000 cycles) with minimal capacity degradation than the cell using metallic Mn anode (less than 100 cycles). This study provides a practical approach for developing highly durable aqueous Mn ion batteries.

Band Engineering of Mn‐P Alloy Enables HER‐suppressed Aqueous Manganese Ion Batteries

AbstractAqueous manganese ion batteries hold potential for stationary storage applications owing to their merits in cost, energy density, and environmental sustainability. However, the formidable challenge is the instability of metallic manganese (Mn) anodes in aqueous electrolytes due to severe hydrogen evolution reaction (HER), which is more serious than the commonly studied Zn metal anodes. Moreover, the mechanism of HER side reactions has remained unclear. Herein, we design a series of Mn−P alloying anodes by precisely regulating their energy band structures to mitigate the HER issue. It is found that the serious HER primarily originates from the spontaneous Mn‐H2O reaction driven by the excessively high HOMO energy level of Mn, rather than electrocatalytic water splitting. Owing to a reduced HOMO energy level and enhanced electron escape work function, the MnP anode achieves an evidently enhanced cycle durability (over 1000 hours at a high current density of 5 mA cm−2). The MnP||AgVO full cell with an N/P ratio of 4 exhibits better rate capability and extended cycle life (7000 cycles) with minimal capacity degradation than the cell using metallic Mn anode (less than 100 cycles). This study provides a practical approach for developing highly durable aqueous Mn ion batteries

Doping effects on boron carbide quantum dots for solar cells application: DFT study

The DFT method was used to explore the photovoltaic properties of nitrogen- and phosphorus-doped boron carbide quantum dots (BC3QDs). Results showed chemical activity values of −5.512 eV for nitrogen-doped and −3.971 eV for phosphorus-doped BC3QDs, with nitrogen-doped samples exhibiting higher chemical activity. Doping introduced mid-gap states, causing a red shift in the absorption spectra of 106 nm for nitrogen and 118 nm for phosphorus doping. Nitrogen doping (N-doping) enhanced charge transfer capabilities compared to phosphorus doping (P-doping). The nitrogen-doped BC3QDs also displayed HOMO and LUMO energy levels (−5.373 eV and −2.103 eV, respectively) that are closer to TiO2 and I−/I3−, making them more compatible for solar cell applications by increasing electron injection, fill factor, light collection efficiency, and open-circuit voltage. Despite an improved energy conversion potential, the N-doped BC3QDs’ efficiency (72.34 %) was impacted by rapid non-radiative recombination. These insights can guide the design of BC3QDs in solar energy applications, photocatalytic devices, and QD nano-composites for energy harvesting.

A comprehensive investigation of donor-dcceptor anthraquinone derivatives as versatile and efficient photosensitisers for dye-sensitised solar cells

A new metal-free anthraquinone donor–acceptor-π-anchor (D-A-π-A) design was developed using unsymmetrically substituted anthraquinone (ATQ) derivatives functionalized with bromine (Br), diphenylamine (DPA), indoline (Ind), BrATQBzOH, DPAATQBzOH, and IndATQBzOH. The synthesised compounds, functionalized with an anchor group (ethynylbenzoic acid), have been evaluated in practical dye-sensitised solar cell (DSSC) devices to improve electron injection efficiency. Their properties and applicability were analysed and rationalised based on their energy levels and parameters derived from the current–voltage (I-V) curve analysis in real devices. Femtosecond transient absorption measurements of the sensitiser IndATQBzOH with TiO2 revealed distinct excited state dynamics and charge transfer properties, highlighting the influence of the semiconductor interface. In addition, Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) electronic quantum calculations were performed, which revealed that the new anthraquinone-based dyes exhibit optimal coplanarity for efficient electron transfer, with their LUMO and HOMO energy levels facilitating electron injection into TiO2. In contrast to the low efficiencies found for previously studied anthraquinone derivatives, with maximum photocurrent efficiencies (PCE) below 0.2%, 9,10-anthraquinone derivatives were used as acceptors attached to suitable donors (DPA or Ind), yielding PCE above 1%.