Light Harvesting Efficiency Research Articles

Role of the Sn-TiO2/Ti-SnO2 Heterojunction in Enhancing the Photocatalytic Oxidation of Arsenite (AsIII) through the Promotion of Charge Carrier Lifetime.

This study proposes the heterojunction photocatalyst, Sn-doped TiO2/Ti-doped SnO2 (herein named Sn1Ti1O2), as a promising alternative to pure TiO2. Sn1Ti1O2 demonstrates improved light harvesting efficiency over TiO2 by generating longer-lived electron-hole (eCB--hVB+) pairs, while also displaying a smaller band gap compared to pure TiO2. Consequently, we show that it is a promising candidate for the photocatalytic oxidation (PCO) of AsIII to the less toxic and more readily removable form AsV. Transient absorption spectroscopy (TAS) shows increased eCB--hVB+ recombination half-lives from ∼0.5 ms in TiO2 to ∼1 ms in Sn1Ti1O2. The initial transient absorption signal for Sn1Ti1O2 is twice that of pure TiO2, suggesting early time scale (pre-μs) suppression of (eCB--hVB+) recombination. Moreover, TAS showed that Sn1Ti1O2 possesses more reactive charge carriers than TiO2 under reactions with chemical scavengers. For the first time, TAS experiments were conducted using both a colorimetric indicator (molybdate) and AsIII to determine the PCO kinetics from AsIII to AsV. The TAS molybdate─AsIII experiment results indicate that the oxidation process occurs on the sub-microsecond time scale, with a notable increase in absorption at ∼700 nm, providing evidence of the formation of the AsV─molybdate blue complex. PCO experiments showed that •OH radicals played the predominant role during PCO, followed by superoxide radicals (O2•─). •OH scavengers including isopropanol, rebamipide anhydrous, and dimethyl sulfoxide (DMSO) reduce the PCO yield of AsIII to 21, 30, and 23%, respectively. While O2•─ scavengers including superoxide dismutase (SOD) and p-benzoquinone suppressed the PCO yield of AsIII to a lesser degree, with yields of 35 and 49% seen, respectively. The effects of irradiance intensity, salinity, pH, AsIII concentration, and photocatalyst mass on both the quantum efficiency (QE) and PCO kinetics were investigated. The Sn1Ti1O2 catalyst exhibited effective recyclability, validating its economical reusability. Overall, the study demonstrates the potential of the Sn1Ti1O2 heterojunction photocatalyst for the PCO of AsIII to the less toxic AsV in water treatment, showing faster oxidation kinetics and improved charge separation compared to pure TiO2 as proven by TAS.

Evaluating the electronic and structural basis of carbon selenide-based quantum dots as photovoltaic design materials: A DFT and ML analysis

We present a new study on the design, discovery and space generation of carbon selenide based photovoltaic (PV) materials. By extending acceptors and leveraging density functional theory (DFT) and machine learning (ML) analysis, we discover new QDs with remarkable PV properties. We employ various ML models, to correlate the exciton binding energy (Eb) of 938 relevant compounds from literature with their molecular descriptors of structural features that influence their performance. Our study demonstrates the potential of ML approaches in streamlining the design and discovery of high-efficiency PV materials. Also the RDKit computed molecular descriptors correlates with PV parameters revealed maximum absorption (λmax) ranges of 509–531 nm, light harvesting efficiency (LHE) above 92 %, Open Circuit Voltage (Voc) of 0.22–0.45 V, and short Circuit (Jsc) currents of 37.92–42.75 mA/cm2. Their Predicted Power Conversion Efficiencies (PCE) using the Scharber method reaches upto 09–13 %. This study can pave the way for molecular descriptor-based design of new PV materials, promising a paradigm shift in the development of high-efficiency solar energy conversion technologies.

Optimized design and comparative analysis of double-glazed photovoltaic windows for enhanced light harvesting and energy efficiency in cold regions of China

This study investigates the daylighting performance and energy efficiency optimization strategies of double-glazed photovoltaic windows (DS-STPV) in cold regions of China. By conducting a comprehensive comparative analysis with traditional and energy-efficient window systems, this research aims to identify high-efficiency building solutions tailored to extreme climatic conditions. Amidst the escalating global energy demand and the pressing need for energy conservation and emission reduction, Building-Integrated Photovoltaic (BIPV) technology is increasingly recognized for its potential and value as a critical method for harnessing green energy. However, the widespread adoption of BIPV technology faces several challenges, including cost-effectiveness, conversion efficiency, system stability, and architectural aesthetic integration. Utilizing the T&A House from the 3rd International Solar Decathlon as an empirical case study, this research employs Ecotect and DesignBuilder simulation software to systematically evaluate the daylighting effect and energy performance of DS-STPV. The analysis considers various key design parameters, including photovoltaic cell coverage, window orientation, and window-to-wall ratio. Through refined modeling and multi-dimensional analysis, this study aims to identify the optimal design configurations of DS-STPV windows in cold regions, with the goal of simultaneously achieving superior natural lighting quality and significant building energy efficiency. The findings indicate that a south-facing DS-STPV window design with approximately 30% photovoltaic cell coverage and a window-to-wall ratio of 30% effectively balances daylighting requirements and energy efficiency in cold regions of China. This design strategy not only ensures an abundance of natural light in the room, but also significantly reduces the building’s energy consumption, proving the superior performance of DS-STPV windows in cold climates. In addition, the unique optical properties of DS-STPV windows reduce glare, further improving the overall quality of the indoor environment. In summary, this study provides a robust scientific foundation for the application of DS-STPV windows in cold regions, offering practical guidance and reference for optimizing energy efficiency and facilitating green transformation in future building design.

A Hybrid Photoplethysmography (PPG) Sensor System Design for Heart Rate Monitoring

A photoplethysmography (PPG) sensor is a cost-effective and efficacious way of measuring health conditions such as heart rate, oxygen saturation, and respiration rate. In this work, we present a hybrid PPG sensor system working in a reflective mode with an optoelectronic module, i.e., the combination of an inorganic light-emitting diode (LED) and a circular-shaped organic photodetector (OPD) surrounding the LED for efficient light harvest followed by the proper driving circuit for accurate PPG signal acquisition. The performance of the hybrid sensor system was confirmed by the heart rate detection process from the PPG using fast Fourier transform analysis. The PPG signal obtained with a 50% LED duty cycle and 250 Hz sampling rate resulted in accurate heart rate monitoring with an acceptable range of error. The effects of the LED duty cycle and the LED luminous intensity were found to be crucial to the heart rate accuracy and to the power consumption, i.e., indispensable factors for the hybrid sensor.

Computational Studies of the Optoelectronic and Charge Transport Properties of Porphyrin and Corrole‐Based Molecules

ABSTRACTThe structural, optoelectronic and charge transport properties of porphyrin and its analogues are investigated using the density functional theoretical methods. Most of the above molecules absorb in visible region with high light harvesting efficiency. The small energy gap between the frontier molecular orbitals (FMOs) suggests that porphyrin and its derivatives can be used in organic semiconductors. Electronic properties such as ionization potential, electron affinity, reorganization energy and the charge transfer integral are calculated to obtain their charge transport properties. It is revealed that porphyrin, porphyrazine and phthalocyanine act as hole transporters, whereas corrole and corrolazine act as electron transporters.

Core–Shell–Satellite Au@CeO2–Pd Plasmonical Photocatalysts for Suzuki–Miyaura Coupling Reaction

ABSTRACTIntegration of localized surface plasmon resonance (LSPR) metallic nanocrystals into photocatalysis is an intriguing approach for light‐driven organic transformations. However, uncertain direction of hot carriers is a grand challenge, which fails to take full advantage of the LSPR excitation. In this work, core–shell gold@ceria nanosphere–supported segregated palladium species (Au@CeO2–Pd) have developed to steer the light absorption capability and charge carrier migration. Under simulated solar light irradiation, the core–shell–satellite Au@CeO2–Pd exhibited efficient light harvesting and colossal activity in the Suzuki coupling reaction. The plasmon‐induced hot electrons overpassed the Schottky barrier at the Au@CeO2 interfaces and migrated from Au core to CeO2 shell accordingly. Subsequently, the photogenerated electrons and hot electrons migrated from Au@CeO2 core–shells to Pd, which acted as an electron acceptor. Detailed photocatalytic mechanism studies revealed that both photoexcited electrons and holes were the main active species involved in the photocatalytic Suzuki coupling reaction process. In particular, the diphenyl yield over Au@CeO2–Pd catalyst was ~1.7 times higher than that of core–shell–satellite Au@SiO2–Pd, where a 19‐nm‐thick SiO2 shell was introduced to prevent the migration of hot electrons. This distinctly certified that the hot electrons transfer in the core–shell–satellite Au@CeO2–Pd under illumination played an important role to drive Suzuki reaction. Overall, this design of core–shell–satellite Au@CeO2–Pd plasmonic photocatalyst has the potential in the field of photo‐driven organic transformations.

Investigation of the impact of internal acceptor and π-linker in 2, 5-di(2-thienyl)pyrrole based organic dye photosensitizer for DSSCs

The effect of π-linkers and internal acceptor group on the optoelectronic characteristics of D-π-A and D-A′-π-A dyes for dye-sensitized solar cells (DSSCs) were examined. The DFT was used for estimating geometries and charge transport parameters, and the TD-DFT for calculating electronic excitations of these dyes. HOMO, LUMO, and HOMO-LUMO energy gap were also calculated for appreciating the suitable electron transfer, dye regeneration, and charge injection. For achieving the improved performance of dyes in DSSC, injection driving force (ΔGinj), short circuit current density (JSC), the open circuit voltage (VOC), light harvesting efficiency (LHE), dye regeneration energy (ΔGreg), and Power conversion efficiency were also determined. For suitable Power conversion efficiency of the DSSCs, electron affinity (EA), hole and electron extraction potential, Ionization potential (IP), Total density of states, and Electrostatic potential (ESP) were also calculated. The result shows that the internal acceptor and π-linkers affect the photovoltaic parameters and a small variations in the dye architecture increase the efficiency of DSSCs. The dyes containing biphenyl π-linkers showed maximum power conversion efficiency for solar cell.

The loss-of-function of AtNATA2 enhances AtADC2-dependent putrescine biosynthesis and priming, improving growth and salinity tolerance in Arabidopsis.

Putrescine (Put) is a promising small molecule-based biostimulant to enhance plant growth and resilience, though its mode of action remains unclear. This study investigated the Put priming effect on Arabidopsis mutant lines (Atadc1, Atadc2, Atnata1, and Atnata2) under control conditions and salinity to understand its role in regulating plant growth. The Atadc2 mutant, characterized by reduced endogenous Put levels, showed insensitivity to Put priming without growth enhancement, which was linked to significant imbalances in nitrogen metabolism, including a high Gln/Glu ratio. Contrarily, the Atnata2 mutant exhibited significant growth improvement and upregulated AtADC2 expression, particularly under Put priming, highlighting these genes' involvement in regulating plant development. Put priming enhanced plant growth by inducing the accumulation of specific polyamines (free, acetylated, conjugated, or bound form) and improving light-harvesting efficiency, particularly in the Atnata2 line. Our findings suggest that AtNATA2 may negatively regulate Put synthesis and accumulation via AtADC2 in the chloroplast, impacting light harvesting in photosystem II (PSII). Furthermore, the Atadc2 mutant line exhibited upregulated AtADC1 but reduced AcPut levels, pointing to a cross-regulation among these genes. The regulation by AtNATA2 on AtADC2 and AtADC2 on AtADC1 could be crucial for plant growth and overall stress tolerance by interacting with polyamine catabolism, which shapes the plant metabolic profile under different growth conditions. Understanding the regulatory mechanisms involving crosstalk between AtADC and AtNATA genes in polyamine metabolism and the connection with certain SMBBs like Put can lead to more effective agricultural practices, improving plant growth, nitrogen uptake, and resilience under challenging conditions.

Electric field modulation of electronic structure, charge transfer, and nonlinear optical properties of crocetin for dye-sensitized solar cells

Natural sensitizing dyes in solar energy applications have gained attention due to their sustainability, cost-effectiveness, and environmental friendliness. However, enhancing their performance, light-harvesting efficiency, and durability requires a deeper understanding of their structural and electronic properties under solar irradiance. Accordingly, this study explores the electronic structure and nonlinear optical properties of crocetin dye (cis and trans conformers) under varying external electric fields using M06-2X/6-311+G(d,p) model chemistry. The absorption characteristics strongly depend on field intensity, with electron injection efficiency expected to decrease as the field increases. Key nonlinear optical (NLO) parameters, such as dipole moment, polarizability, and hyperpolarizabilities, were calculated at solar irradiance peak frequencies. The NLO properties are wavelength-independent in the infrared region but show significant wavelength dependency in the visible region, increasing substantially near the absorption energy.

Investigating the acceptor tuned effect on INPOD-based efficient D-π-A organic chromophores for optoelectronic utilization through quantum chemical analysis

In this study, the dye-sensitized solar cells and non-linear optical capabilities of newly designed ((E)-2-amino-5-((5-(4-p-tolyl-1,2,3,3a, 4,8 b-hexahydrocyclopenta [b]indol-7-yl)thiophen-2-yl)methylene)thiazol-4(5H)-one (INPOD)-based A1-A6 organic chromophores were examined. To create a D-π-A structure, the A1-A6 molecules were positioned on the electron donor, spacer, and acceptor, respectively. The use of hybrid functionals including PBEPBE, CAM-B3LYP, and MPW1PW91 was evaluated for the maximum absorption wavelength of INPOD. According to the calculated outcomes, MPW1PW91 exhibited λmax closest to INPOD. Consequently, the optical absorption spectra of A1-A6 were employed by this method to identify the key factors. The photovoltaic characteristics of these compounds in dye-sensitized solar cells were studied theoretically. The acceptor category affected the photovoltaic performance of A1-A6. Through the quantum chemical technique in time-dependent density functional theory methods, the electronic charge distribution and intramolecular charge transfer inside the A1-A6 were found. Time-dependent density functional theory calculations revealed that all A1-A6 had a λmax, that was greater than the INPOD (437 nm) in the range of 564–806 nm. A6 demonstrated an electron reorganization energy of 0.2340 eV, while a hole reorganization energy of 0.1006 eV. These values represent the maximum mobility of holes and electrons among all values. Additionally, the open circuit voltage was calculated after coupling each compound with a PTB7-Th. By the Voc of 2.10, 2.06, 2.22, and 2.08 eV, the A1, A3, A4, and A5 dyes produced the best results, respectively. The A1-A6 sensitizers were used to derive the non-linear optical properties of the dipole moment, polarizability, and first-order hyperpolarizability. It was noticed from the calculated results that the A2 and A6 molecules have the best options for non-linear optical activity. It tested how well the A1-A6 dyes performed in terms of charge transfer, dye regeneration, electron injection driving force, light harvesting efficiency, transition density matrix, molecular electro-potential, and density of states. The computed result showed that A2 and A6 chromophores are excellent candidates for dye-sensitized solar cells. Finally, those dye derivatives would certainly work effectively as tuning-A in optoelectronic applications.

Optimization, imaging and LHE analysis of magnesium oxide nanoparticles synthesized with carambola extract as natural dye sensitizer

This work explores the enhancement of dye-sensitized solar cells (DSSCs) by using magnesium oxide nanoparticles (MgO NPs) that have been green-synthesized, with carambola extract acting as a natural dye sensitizer. Green synthesis minimizes the negative effects of traditional synthesis methods on the environment by providing a sustainable and ecologically friendly way to produce MgO NPs. To increase their effectiveness in DSSC applications, the synthesized nanoparticles underwent optimization. The morphology and size distribution of MgO NPs were characterized by scanning electron microscopy (SEM), which revealed spherical forms with a consistent size distribution. The crystalline nature of the MgO NPs was verified by X-ray diffraction (XRD), which revealed distinctive peaks that correspond to the bulk MgO crystal planes. A band gap of 3.5 eV, appropriate for UV region absorption, was found using UV–visible spectroscopy. FT-IR (Fourier-transform infrared) spectroscopy revealed information about their molecular compositions. Positive electronic characteristics, such as a negative total energy change (ΔE_T) and a high electrophilicity index (ω), which indicates effective charge transfer, were found through computational analysis. The light harvesting efficiency (LHE) value of 0.00459 signifies optimal light absorption capability by the dye molecule. The outcomes show that MgO NPs that have undergone green synthesis have the potential to be efficient and stable sensitizers for DSSCs. In addition to highlighting the significance of green synthesis techniques in nanomaterial research for renewable energy applications, this work advances the development of efficient and sustainable solar energy systems.

A leap forward in the optimization of organic solar cells: DFT-based insights into the design of NDI-based donor-acceptor-donor structures

This study presents the design and analysis of four novel small molecules with a donor-acceptor-donor (D-A-D) architecture, incorporating naphthalene diimide (NDI) as the central electron acceptor core, flanked by different electron-donating units: 4H-dithieno [3,2-b:2′,3′-d]pyrrole (DTP), isomeric 7H-dithieno-[2,3-b:3′,2′-d]pyrrole (iso-DTP), phenothiazine, and diphenylamine. The optical, electronic, and photovoltaic properties of these structures were evaluated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at the WB97XD/6-311+G (d,p) theoretical level. The selected calculation method showed excellent agreement with experimental data for the synthesized NDI-C3 molecule, validating the computational approach. Our findings highlight the significant role of electron-donating groups in enhancing photovoltaic properties, including increased open-circuit voltage, improved charge density distribution, and enhanced parameters such as fill factor, radiation lifetime, and light harvesting efficiency compared to the NDI-C3 structure. These promising results underscore the potential of our designed molecules for efficient application in organic solar cells and their significant contribution to the advancement of photovoltaic technology.

Enhancing perovskite solar cells performance through tailored design: pyridine-functionalized phenothiazine derivatives with modified end-capped acceptor moieties

Abstract Future energy resources are being developed using clean and renewable energies since these sources offer environmentally friendly and sustainable choices to traditional sources like fossil fuels. Among various renewable energy sources, solar energy is becoming increasingly efficient with advancements in organic photovoltaic systems. Organic semiconductor materials, which require high electron affinity and possess desirable optical and electronic properties, are crucial for these systems. Researchers are constantly trying to increase the role of photovoltaic materials in optoelectronic applications. With current energy demands, there is a shift from traditional solar cells to perovskite photovoltaic materials due to their significant contributions to renewable energy. Therefore, we have designed a new stream of donor- π -acceptor (D- π -A) type pyridine functionalized phenothiazine derivates-based donor materials, resulting in nine fabricated HTMs (PT1-PT9), by substituting the terminals with thiophene and acceptors moieties respectively to enhance the photovoltaic properties of perovskite solar cells (PSCs). All newly proposed materials were computationally examined to estimate their optoelectronics, geometrical, and photovoltaic properties using quantum chemical approach, and then compared to the reference. For organic hole-transporting materials, a heterocyclic phenothiazine core (PTZ) has been proven effective as it has feasible structure modifications, excellent electron-donating properties, and straightforward synthesis. The study of electronic parameters (density of state, frontier molecular orbitals, and electrostatic potential ESP), optical properties (light harvesting efficiency, absorption maxima, dipole moment, and first excitation energies) and charge transfer characteristics (electron–hole overlap, transition density matrix) of designed materials revealed that there is an increase in absorption range under the influence of terminal acceptor groups, with lowering the bandgap values compared to the reference. A density of state (DOS) graph and HOMO–LUMO schema are evidence of the electron-withdrawing effect of acceptor moieties. Transition density matrix (TDM) analysis proves reliable charger transfer in designed molecules. Reorganization energy values for designed molecules are lower than the reference making charge transfer carriers more efficient. Additionally, solvation-free energy values (−17.28 to −33.19 Kcalmol−1) and higher dipole moments suggest better surface-wetting and solubility properties. In general, the fabricated materials have exceptional charge mobilities with higher absorption and reduced band gap values that make them suitable and stable candidates for photovoltaic devices.

Energy band management of corn-like ZnO/Ag2S heterojunctions for efficient light harvesting and enhanced photocatalysis.

Corn-like ZnO/Ag2S heterojunctions are designed and prepared by the solvothermal method and the subsequent covering process. They construct a type II core-shell heterojunction structure. This structure adjusts the relative positions of electron energy levels and generates a strong and broad absorption band, while emitting weak visible light. It also facilitates the transfer of photoexcited carriers through the interface and the confinement of the same by the different components of the nanostructure. Separation of electrons and holes makes them possible to drift to the surface of ZnO and Ag2S and to participate in the redox reactions. In addition, the presence of many defects produces many active sites on the surface of the lattice. So, the ZnO/Ag2S heterojunctions exhibit excellent photocatalytic properties in the first and second cycles of the photocatalytic process. It degrades 97.7% Rhodamine B only in 18min. This study plays a significant role in promoting visible light catalysis, the efficiency of wastewater treatment technology, and the water environment on the earth.

Molecular engineering on tyrian puprle natural dye as TiO2 based fined tuned photovoltaic dye material: DFT molecular analysis

In this research, molecular modification is employed to see the enhancement in the efficiency of Tyrian Purple (TP), a natural dye, for organic photovoltaic materials. By using Density Functional Theory (DFT) based molecular modeling, seven new structures are designed with pi spacer to extend electron donor moieties. Teheir Frontier Molecular Orbital (FMO) analysis demonstartes their charges with a similar pattern of distributions over their Highest Occupied and Lowed Unocuupied Molecular Orbitals (HOMO/lUMO). This analysls also show their energy gaps (Egaps) to range around 2.97–3.02 eV. Their maximum absorption wavelength (λmax) demosntartes 486–490 nm range to indicate their tendency of absorbing light efficiently. Their Transition Density Matrix (TDM) analysis also reveals their facile electronic transitions without a significant charges over spacers. From calculating their photovoltaic paramters, their Light Harvesting Efficiency (LHE) reaches to 72.4–95.5 %. Also their Open Circuit Voltage (Voc) varies across 1.16–1.34 V. It is found that dyes actively adsorb onto TiO2 clusters to demonstrate their promise for tuning their Conduction Band (CB). This research is an effort for to evaluate the structural correlations to the develop photovoltaic materials through molecular-level design and optimization.

Tailoring Light-Harvesting in Zn-Porphyrin and Carbon Fullerene based Donor-Acceptor Complex through Ethynyl-Extended Donor π-Conjugation.

Organic photovoltaic efficiency though currently limited for practical applications, can be improved by means of various molecular-level modifications. Herein the role of extended donor -conjugation through ethynyl-bridged meso-phenyl/pyridyl on the photoinduced charge-transfer kinetics is studied in noncovalently bound Zn-Porphyrin and carbon-fullerene based donor-acceptor complex using time-dependent optimally tuned range-separated hybrid combined with the kinetic rate theory in polar solvent. Noncovalent dispersive interaction is identified to primarily govern the complex stability. Ethynyl-extended -conjugation results in red-shifted donor-localized Q-band with substantially increased dipole oscillator strength and smaller exciton binding energy, suggesting greater light-harvesting efficiency. However, the low-lying charge-transfer state below to the Q-band is relatively less affected by the ethynyl-extended -conjugation, yielding reduced driving forces for the charge-transfer. Detailed kinetics analysis reveals similar order of charge-transfer rate constants (~1012 s-1) for all donor-acceptor composites studied. Importantly, enhanced light-absorption, smaller exciton binding energy and similar charge-transfer rates together with reduced charge-recombination make these complexes suitable for efficient photoinduced charge-separation. These findings will be helpful to molecularly design the advanced organic donor-acceptor blends for energy efficient photovoltaic applications.

Pyrazine-Based Aromatic Dyes as Novel Photosensitizers with Improved Conduction Band and Photovoltaic Features: DFT Insights for Efficient Dye-Sensitized Solar Cells

Dye-sensitized solar cells (DSSCs) have garnered significant attention due to their exceptional ability to convert solar energy into electricity at a relatively low cost. Novel organic photosensitizers (FZB1-FZB9) from the pyrazine-based aromatic dye (E)-3-(5-(2,3-bis(40-(diphenylamino)-[1,10-biphenyl]-4-yl)-7 (trifluoromethyl)quinoxalin-5-yl)thiophen-2-yl)-2-cyanoacrylic acid (TPPF) have been quantum chemically modeled for their application in dye-sensitized nanocrystalline TiO2 solar cells (DSSCs). The electrochemical and photovoltaic features of modeled dyes are investigated by performing DFT insights, i.e. FMOs, absorption maxima, DOS, TDM, NBO, exciton and binding energy, radiative lifetime analysis (ꚍ), electron-injection (Δ G inject ) and regeneration analysis ( Δ G dye regen )@TiO2. FMO analysis confirmed the better electron injection as HOMO of designed dyes was found to be more positive than redox potential I/I3 (-4.8 eV), and the LUMO appeared more negative than the conduction band of TiO2 (-4.0 eV). The modeled photosensitizers exhibited red shift λmax from 338-494 nm with a lower energy gap from 5.62 eV in FZB (R) to 5.17 eV in FZB9. Bridging modification reduces the exciton and binding energy for designed dye FZB9 and FZB7 compared to reference FZB. The designed dyes appeared with a lower radiative lifetime of up to 1.32 than the reference dye of 1.63, better light harvesting efficiency (LHE), and the highest NBO charge on bridges of designed photosensitizers for enhanced light emitting efficiency. The investigated dyes exhibited more negative values for electron injection, i.e. −0.003 and the highest values of dye regeneration ( Δ G regedye regen ) up to 11.717, which unveils innovative and effective injection of electrons toward semiconductor TiO2. Among all dyes, FZB8 proved best with the novel bridging modification that enables quick charge transfer as exhibited the lowest gap (5.17 eV), lowest excitation energy, better LHE, highest charge on LUMO and more negative electron injection (Δ G inject ) . The outcomes of this computational study confirmed that this research established a new benchmark for achieving novel and efficient photosensitizers, thus recommending them for future DSSC applications.

Titanium Nitride as an Alternative Plasmonic Material for Plasmonic Enhancement in Organic Photovoltaics

This paper investigates TiN for its potential to enhance light-harvesting efficiency as an alternative material to Au for nanoscale plasmonic light trapping in thin-film solar cells. Using nanosphere lithography (NSL), plasmonic arrays of both Au and TiN are fabricated and characterized. Later, the fabricated TiN and Au arrays are integrated into a thin-film organic photovoltaic (OPV) device with a PBDB-T:ITIC-M bulk heterojunction (BHJ) active layer. A comparative study between these Au and TiN nanostructured arrays evaluates their fabrication process and plasmonic response, highlighting the advantages and disadvantages of TiN compared to a conventional plasmonic material such as Au. The effect of the fabricated arrays when integrated into an OPV is presented and compared to understand the viability of TiN. As one of the first experimental studies utilizing TiN arrays for the plasmonic enhancement of photovoltaics, the results offer valuable insight that can guide future applications and decisions in design.

Tunability in electronic and optical properties of GaS/PbS vdW heterostructure

A promising novel class of heterostructures has recently emerged, combining a semiconducting GaS monolayer with other 2D materials for energy-related applications. In this study, we considered the layered PbS to form the van der Waals heterostructure with GaS and investigated its properties using density functional theory. The GaS/PbS heterostructure exhibits a type-II heterostructure with an indirect bandgap of 1.65 eV, displaying enhanced light absorption across the visible spectrum. Moreover, the heterostructure's energy band gap shows tunability with an applied transverse electric field attributed to the spontaneous electric polarization within the lattice. Subsequently, it contributes to increased optical absorbance and light harvesting efficiency under ±0.2 V/Å electric field. The applied electric field also offers tunable band alignments (transition type-II and type-I), making it a potential candidate for solar cells that can optimize their efficiency based on varying light conditions.

Theoretical Investigation on Carbazole Derivatives as Charge Carriers for Perovskite Solar Cell

The study explores carbazole‐based organic molecules as transport layers in durable perovskite solar cells, focusing on their optoelectronic and charge transfer properties. Thirteen carbazole derivatives are systematically analyzed via density functional theory (DFT) calculations to understand their structure and optoelectronic characteristics. Substituents like bromo, phenyl, thiophenyl, and pyridyl at positions 3,6‐ and 2,7‐ of carbazole were studied. Phenyl and thiophenyl substitutions lowered highest occupied molecular orbital (HOMO) energy levels, while bromo and pyridyl increased them, tuning HOMO energies from −5.45 to −6.03 eV. These energies align well with perovskite materials valence bands, with absorbance primarily below 400 nm, complementing perovskite absorption. The compounds showed high light‐harvesting efficiencies (LHEs) (0.22 to 0.94) and improved radiative lifetimes. Theoretical investigations identified most compounds as effective p‐type hole‐transport materials (HTM), except 3,6‐ and 2,7‐dithiophenyl carbazoles, which exhibited n‐type behavior due to low hole reorganization energies. Overall, the study highlights computational design's role in developing carbazole derivatives as promising charge carrier precursors for perovskite solar cells.