Improvement Of Open-circuit Voltage Research Articles

Quasi-solid-state monolithic DSSCs with optimized spacer layers and composite electrolytes for better efficiency and stability

In this study, high-performance quasi-solid-state monolithic dye-sensitized solar cells (QS-M-DSSCs) were designed using an optimized spacer layer architecture to enhance electrolyte transport and improve cell performance. Spacer layers, made from a combination of zirconium oxide (ZrO2) and titanium dioxide (TiO2), were precisely tuned to reduce mass-transport limitations. A 5.2 μm thick ZrO2/TiO2 layer provided good light reflectance and incident photon-to-current conversion efficiency compared to double layers of either material alone. Electrochemical impedance spectroscopy analysis of the m-DSSCs revealed that this architecture (photoelectrode TiO2 layer/ZrO2/TiO2 spacer layer/counter electrode catalyst layer) significantly increased recombination resistance, leading to an improvement in open-circuit voltage. As a result, acetonitrile iodide liquid-DSSCs using N719 dye achieved a high power conversion efficiency (PCE) of 8.45 %, surpassing cells with alternative spacer designs. For fully printable QS-M-DSSCs, printable gel electrolytes (PGEs) composed of polyethylene oxide and polymethyl methacrylate in 3-methoxypropionitrile (MPN) were employed. A 5 wt% PEO/PMMA composition demonstrated fast and efficient penetration of the PGEs through spacer layers. Moreover, incorporation of 4 wt% TiO2 nanoparticles into PGEs further enhanced their electrochemical properties, achieving a PCE (7.31 %) higher than cells with liquid electrolytes (6.72 %). QS-M-DSSCs demonstrated greater stability than liquid-state DSSCs.

MgAc2-Modified SnO2 Electron Transport Layer for Highly Efficient and Thermal Stable Perovskite Solar Cells.

There are always defects and oxygen vacancies in SnO2 prepared by solution methods, hindering efficient carrier transfer between SnO2 and the perovskite in perovskite solar cells. Thus, we employed MgAc2 to modify the interface. Carboxyl groups of MgAc2 filled the oxygen vacancies in SnO2, reducing its surface defect density, and Mg2+ partially replaced surface Sn4+, improving the properties of the SnO2 layer. Finally, perovskite solar cells modified with MgAc2 exhibited a significant improvement in open-circuit voltage and fill factor, improving the power conversion efficiency from 20.52% to 22.02%. Moreover, MgAc2-devices maintained 80% of the initial efficiency after 1250 h in thermal stability tests at 85 °C and 30% relative humidity compared to control devices. This work provides a method for treating the SnO2 electron transport layer and demonstrates the synergistic effects of Mg2+ and acetate ions, which can facilitate the development of efficient and stable perovskite solar cells.

Carboxylic Acid-Assisted Synthesis of Tin(II) Iodide: Key for Stable Large-Area Lead-Free Perovskite Solar Cells.

Despite significant progress in tin-based perovskites, the development of stable and high-performance tin-based perovskite solar cells (TPSCs) remains a challenge. In this pursuit, a multitude of strategies have been explored, encompassing the use of reducing agents, antioxidants, bulky cations, and customized solvent systems. We propose an improved approach for synthesizing SnI2 from elemental tin and iodine. Here, we generate tin nanoparticles grafted with a carboxylic acid in situ from tin powder-carboxylic acid-assisted synthesis (CAAS). This methodology not only improves the synthesis process of SnI2 but also enhances precursor stability against oxidation. We use 119Sn MAS NMR to study the atomic-level structure of the resulting FASnI3 thin films and find that the CAAS approach leads to highly pure and unoxidized material. We report remarkable reproducibility in fabricating large-area (1 cm2) flexible TPSCs with significant improvement in open-circuit voltage leading to the champion device showing a power conversion efficiency of 8.35%.

Enhancing ZnO/Si Heterojunction Solar Cells: A Combined Experimental And Simulation Approach

In this study, we explore the fabrication and optimization of ZnO/Si heterojunction solar cells to enhance their performance through precise control of electron affinity and bandgap properties. ZnO thin films were synthesized using thermal oxidation in a high-vacuum chamber, followed by annealing to improve crystallinity and electrical characteristics. The photovoltaic performance of the ZnO/Si heterojunction solar cells was systematically characterized, and Quantum ESPRESSO simulations were employed to refine the electronic properties of ZnO. Our results show significant improvements in open-circuit voltage, short-circuit current density, and overall conversion efficiency. The optimization of ZnO/Si heterojunction solar cells involves enhancing the electronic properties of ZnO thin films. Quantum ESPRESSO simulations were utilized to optimize the ZnO structure, calculate the band structure and density of states (DOS), and study the effects of Ga and Mg doping on the electronic properties of ZnO. The initial step in our study involved the structural optimization of ZnO to determine its lowest energy configuration. The optimization of the band offset engineering to improve the efficiency of n-ZnO/p-Si photovoltaic cells was found to be critical. Doping ZnO with Ga and Mg improved the band alignment with Si, reduced recombination losses, and enhanced charge carrier mobility. Our findings underscore the potential of optimized ZnO/Si heterojunction solar cells for high-efficiency solar energy conversion, demonstrating their viability as cost-effective and efficient solutions for renewable energy applications. This study highlights the importance of precise material engineering and simulation-driven optimization in developing advanced photovoltaic devices.

Exploring the impact of TiO2 microstructures fabricated via alcoholysis on the optical and electrical properties of α-quaterthiophene for photovoltaic applications

In this study, we investigate the optical, photovoltaic, and structural properties of TiO2 nanostructures produced by alcoholysis using various alcohols. An X-ray diffraction study highlights how the choice of alcohols affects the process by revealing variations and separation. The anatase phase is confirmed by Raman spectroscopy, which also sheds light on the effects of various alcohols. The granular nature of TiO2 microstructures is demonstrated using scanning electron microscopy. We demonstrate how the size and shape of microstructures influence the band gap using absorption spectroscopy. Using fluorescence spectroscopy and Franck-Condon analysis, we investigated the performance of the α-Quaterthiophene + 40 % TiO2 nanocomposite. Important parameters are then taken out of the analysis using the Franck-Condon technique. Studies on the photovoltaic performance of the α-Quaterthiophene + 40 % TiO2 nanocomposite active layer show significant improvements in both open-circuit voltage and short-circuit current when TiO2 nanostructures are incorporated. This demonstrates the enormous potential of TiO2 nanostructures to improve solar cell applications’ efficiency. Self-assembly fabrication of TiO2 microspheres via the alcolysis process and their effect on exciton dissociation in hybrid systems is a topic of interest in materials science and nanotechnology.

Dual-Functional group passivation to foster buried interface Cohesion for High-Performance perovskite photovoltaics

Despite receiving comparatively less attention, the bottom interface holds a vital role in both charge transfer and the stability of perovskite solar cells (PSCs). Herein, a novel approach involves the incorporation of the natural amino acid D-Methionine (D.M) into the bottom interface, aiming to enhance device performance by serving as a versatile interfacial bridge. The carboxyl group present in D.M serves to suppress surface defects such as oxygen vacancies, thereby significantly improving the optoelectronic properties of SnO2. Additionally, D.M has been found to promote the perovskite crystals growth, leading larger grains size and high-quality films, consequently lowering the defect density. As a result, PSCs demonstrate a notable improvement in open circuit voltage, fill factor and the short circuit current density, ultimately resulting to an enhanced power conversion efficiency from 22.7% to 25.39%. Moreover, the stability of D.M−modified devices is significantly enhanced, as evidenced by the retention of 95% of their initial PCE compared to 76% for the control devices.

Optimizing Active Layer Morphology of Organic Solar Cells by Constructing Random Copolymers with Simple Third Units.

The molecular structure of the polymer PM6 is elaborately modified through random copolymerization by incorporating simple units of either difluoro-substituted thiophene (2FT) or dicyano-substituted thiophene (2CNT). The incorporation of the 2FT unit significantly enhanced the coplanarity of the random copolymers, leading to improved molecular crystallinity, whereas the introduction of the 2CNT unit featured the opposite effect. Thanks to the optimized morphology resembling a fiber-like interpenetrating network structure, the organic solar cells based on PM6-10%2FT:IT4F showed higher and more balanced charge mobilities, achieving a power conversion efficiency (PCE) of 12.65%, which is comparable to that of PM6-based devices. For comparison, the 2CN-series random copolymers-based devices exhibited lower PCEs of ˂12%. Interestingly, a superior PCE close to 19.0% is achieved in PM6:L8-BO:PM6-20%2CN based ternary device due to the significant improvement in open-circuit voltage. This work demonstrates that the crystallinity of donor polymers can be enhanced by introducing simple structural units to strengthen the coplanarity of the backbone, thereby achieving an optimized morphology that promotes favorable charge transport.

Additive-Assisted Hydrothermal Growth Enabling Defect Passivation and Void Remedy in Antimony Selenosulfide Solar Cells.

Antimony selenosulfide (Sb2(S,Se)3) has recently emerged as a promising light-absorbing material, attributed to its tunable photovoltaic properties, low toxicity, and robust environmental stability. However, despite these advantages, the current record efficiency for Sb2(S,Se)3 solar cells significantly lags behind their Shockley-Queisser limit, especially when compared to other well-established chalcogenide-based thin-film solar cells, such as CdTe and Cu(In,Ga)Se2. This underperformance primarily arises from the formation of unfavorable defects, predominately located at deep energy levels, which act as recombination centers, thereby limiting the potential for performance enhancement in Sb2(S,Se)3 solar cells. Specifically, deep-level defects, such as sulfur vacancy (VS), have a lower formation energy, leading to severe non-radiative recombination and compromising device performance. To address this challenge, thioacetamide (TA), a sulfur-containing additive is introduced, into the precursor solution for the hydrothermal deposition of Sb2(S,Se)3. This results indicate that the incorporation of TA helps in passivating deep-level defects such as sulfur vacancies and in suppressing the formation of large voids within the Sb2(S,Se)3 absorber. Consequently, Sb2(S,Se)3 solar cells, with reduced carrier recombination and improved film quality, achieved a power conversion efficiency of 9.04%, with notable improvements in open-circuit voltage and fill factor. This work provides deeper insights into the passivation of deep-level donor-like VS defects through the incorporation of a sulfur-containing additive, highlighting pathways to enhance the photovoltaic performance of Sb2(S,Se)3 solar cells.

Segmented Control of Selenization Environment for High-Quality Cu2ZnSn(S,Se)4 Films Toward Efficient Kesterite Solar Cells.

High-crystalline-quality absorbers with fewer defects are crucial for further improvement of open-circuit voltage (VOC) and efficiency of Cu2ZnSn(S,Se)4 (CZTSSe) solar cells. However, the preparation of high-quality CZTSSe absorbers remains challenging due to the uncontrollability of the selenization reaction and the complexity of the required selenization environment for film growth. Herein, a novel segmented control strategy for the selenization environment, specifically targeting the evaporation area of Se, to regulate the selenization reactions and improve the absorber quality is proposed. The large evaporation area of Se in the initial stage of the selenization provides a great evaporation and diffusion flux for Se, which facilitates rapid phase transition reactions and enables the attainment of a single-layer thin film. The reduced evaporation area of Se in the later stage creates a soft-selenization environment for grain growth, effectively suppressing the loss of Sn and promoting element homogenization. Consequently, the mitigation of Sn-related deep-level defects on the surface and in the bulk induced by element imbalance is simultaneously achieved. This leads to a significant improvement in nonradiative recombination suppression and carrier collection enhancement, thereby enhancing the VOC. As a result, the CZTSSe device delivers an impressive efficiency of 13.77% with a low VOC deficit.

Optimizing Bilayer Electrolyte Thickness Ratios for High-Performing Low-Temperature Solid Oxide Fuel Cells

Abstract Bilayer electrolytes for low-temperature solid oxide fuel cells (LT-SOFCs) offer the potential for higher power density by lowering the ohmic area specific resistance (ASR) and increasing the open circuit voltage (OCV) of mixed ionic/electronic conducting (MIEC) type electrolyte (e.g., GDC). However, optimizing the bilayer electrolyte thickness ratio is essential to achieve high power densities at low-temperatures (650-500℃). Herein we provide a systematic study of GDC/YCSB bilayer thickness ratios on anode-supported LT-SOFCs. In all cases the bilayer maximum power density (MPD) is higher than single-layer GDC based cells with reduced ohmic ASR values. Specifically, a high MPD of ~1 W/cm2 at 650℃ was achieved on a GDC(20 μm)/YCSB(12 μm) bilayer electrolyte based SOFC, which is 62% higher than single-layer GDC based SOFC (0.64 W/cm2) operating on humidified H2 as fuel. Such enhancement is due to the 9.3% improvement in OCV and 36% reduction in ohmic ASR values with the addition of the YCSB layer. The reduction in ohmic ASR of the bilayer electrolyte SOFCs is due to an increase of GDC electrical conductivity caused by the lower pO2 at the YCSB/GDC interface which must be considered in optimizing the thickness ratio of the bilayer electrolyte for achieving higher power density LT-SOFCs.

Perovskite half tandem v-shaped grating nanostructure solar cells: Improvement by light trapping and carrier transfer towards efficiency enhancement

In this paper, the enhancement of the perovskite solar cells (PSCs) efficiency through the implementation of a half-tandem structure featuring two absorbent layers of MAPbI3 and MoTe2 with a V-shaped nanostructured grating was investigated. MoTe2 was utilized as the second lower absorbent with a smaller bandgap than the first and upper absorbent, MAPbI3, to cover the incident light absorption in the infrared wavelength range. Additionally, the structure was also optimized by introducing a nanostructured V-shaped grating to increase the light propagation path and improve the absorption in the active layers. Also, the critical role of the electron transfer layer (ETL) and hole transfer layer (HTL) in carrier transfer and prevention of charge leakage was examined for materials including TiO2, TiO2-Gr (5%) nanocomposite, and Al-doped ZnO (AZO) as ETLs, and Cu2FeSnS4 (CFTS) and reduced Graphene Oxide (rGO) as HTLs in four distinct cell configurations. In this study, the optical and electrical models were solved to determine the optimal solar cell structure and materials through a comparative analysis of structures. Our findings revealed substantial improvements in short-circuit current density (Jsc), open-circuit voltage (Voc), and power conversion efficiency (PCE), where they increased from 15.27 to 31.55 mA/cm2, 0.91 to 1.30 V, and 11.78 to 27.63%, respectively. This resulted in a 2.35 times efficiency enhancement for the nanostructured V-shaped half-tandem solar cell with MAPbI3 (250 nm) and MoTe2 (150 nm) as absorbent layers, AZO (40 nm) as ETL and rGo (40 nm) as HTL compared to the planar non-tandem solar cell with MAPbI3 (250 nm) as absorbent layer, TiO2 (40 nm) as ETL and CFTS (40 nm) as HTL.

High-Efficiency Ternary Polymer Solar Cells with a Gradient-Blended Structure Fabricated by Sequential Deposition.

Acquiring the ideal blend morphology of the active layer to optimize charge separation and collection is a constant goal of polymer solar cells (PSCs). In this paper, the ternary strategy and the sequential deposition process were combined to make sufficient use of the solar spectrum, optimize the energy-level structure, regulate the vertical phase separation morphology, and ultimately enhance the power conversion efficiency (PCE) and stability of the PSCs. Specifically, the donor and acceptor illustrated a gradient-blended distribution in the sequential deposition-processed films, thus resulting in facilitated carrier characteristics in the gradient-blended devices. Consequently, the PSCs based on D18-Cl/Y6:ZY-4Cl have achieved a device efficiency of over 18% with the synergetic improvement of open-circuit voltage (VOC), short-circuit current density (JSC), and fill factor (FF). Therefore, this work reveals a facile approach to fabricating PSCs with improved performance and stability.

A Universal Perovskite/C60 Interface Modification via Atomic Layer Deposited Aluminum Oxide for Perovskite Solar Cells and Perovskite-Silicon Tandems.

The primary performance limitation in inverted perovskite-based solar cells is the interface between the fullerene-based electron transport layers and the perovskite. Atomic layer deposited thin aluminum oxide (AlOX) interlayers that reduce nonradiative recombination at the perovskite/C60 interface are developed, resulting in >60 millivolts improvement in open-circuit voltage and 1% absolute improvement in power conversion efficiency. Surface-sensitive characterizations indicate the presence of a thin, conformally deposited AlOx layer, functioning as a passivating contact. These interlayers work universally using different lead-halide-based absorbers with different compositions where the 1.55 electron volts bandgap single junction devices reach >23% power conversion efficiency. A reduction of metallic Pb0 is found and the compact layer prevents in- and egress of volatile species, synergistically improving the stability. AlOX-modified wide-bandgap perovskite absorbers as a top cell in a monolithic perovskite-silicon tandem enable a certified power conversion efficiency of 29.9% and open-circuit voltages above 1.92 volts for 1.17 square centimeters device area.

Unveiling the role of vanadium doping in modulating morphological and electrical properties of piezoelectric Na0.46K0.46Li0.08NbO3 ceramics for energy harvesting

We report the enhancement of ferro/piezo-electric properties of lead-free alkali based perovskite Na0.46K0.46Li0.08NbO3 (NKLN) by vanadium doping (NKLNV) for high performing piezoelectric devices. Lead-free NKLN and NKLNV ceramics are synthesized via solid state reaction route as a substitute to the lead-based ceramic for the applications in sensors, transducers, and other electronic devices. The structural phase of synthesized ceramics is found to be pure perovskite as observed from powder X-ray diffraction. In dielectric studies, Curie temperature is found to be around 450 °C for both the samples. SEM images revealed the formation of homogeneous microstructure with well-defined grains. Dense polycrystalline ceramics having grain size of about 5 μm are obtained as a result of sintering at optimised temperature of 1050 °C. The micrographs showed that the grain size begins to evolve with reduced porosity in vanadium doped NKLN. Vicker's microhardness indentation test is performed for different loads at dwell time of 30 s, in which it was observed that the V-doping has enhanced the hardness. In ferroelectric studies, NKLNV shows higher value of remnant polarization as compared to NKLN as observed in P-E hysteresis loop. Fine microstructure and larger grain size felicitated the movement and reorientation of dipoles which resulted in enhanced piezoelectric coefficient for vanadium substituted NKLN ceramics. Flexible energy harvesters were fabricated by making a composite with PDMS, and then coating a thick film over ITO/PET sheet. NKLNV-based flexible device showed an improvement in open-circuit output voltage of 13.8 V under gentle finger tapping. NKLNV ceramics are a viable lead-free alternative for dielectric, piezoelectric, and ferroelectric applications.

Modifying Surface Termination by Bidentate Chelating Strategy Enables 13.77% Efficient Kesterite Solar Cells.

Surfaces display discontinuities in the kesterite-based polycrystalline films can produce large defect densities, including strained and dangling bonds. These physical defects tend to introduce electronic defects and surface states, which can greatly promote nonradiative recombination of electron-hole pairs and damage device performance. Here, an effective chelation strategy is reported to suppress these harmful physical defects related to unterminated Cu, Zn, and Sn sites by modifying the surface of Cu2ZnSn(S,Se)4 (CZTSSe) films with sodium diethyldithiocarbamate (NaDDTC). The conjoint theoretical calculations and experimental results reveal that the NaDDTC molecules can be coordinate to surface metal sites of CZTSSe films via robust bidentate chelating interactions, effectively reducing surface undercoordinated defects and passivating the electron trap states. Consequently, the solar cell efficiency of the NaDDTC-treated device is increased to as high as 13.77% under 100mW cm-2 illumination, with significant improvement in fill factor and open-circuit voltage. This surface chelation strategy provides strong surface termination and defect passivation for further development and application of kesterite-based photovoltaics.

Modeling and Simulation of CZTS Solar Cell using Zn1-xMgxO as a buffer layer and Cul as a hole transport layer for efficiency improvement

This paper explores the impact of CZTS based solar cells using zinc magnesium oxide (Zn1-XMgXO) as a buffer layer and CuI (Copper iodide) as the hole transport layer using through SCAPS-1D(Solar Cell Capacitance Simulator) simulator. In the proposed work, the cell characteristics of the CZTS absorber layer, including electron affinity, defect density, and acceptor concentration, have been tuned. In addition, the study examines the effects of CBO which enhances the transfer of charge carriers by optimizing band alignment, Series resistance(Rs), Shunt resistance(Rsh), and Work Function (WF) of the metal contacts on the solar cell’s performance. From structures, CZTS/Zn1-XMgXO with x = 0.0652 demonstrated the highest PCE of 32.63% improvement in open circuit Voltage (Voc) = 1.0885 Volts, Short circuit density (Jsc) = 33.89, and fill factor (FF) = 88.43%.

Development of durable anion-exchange membranes using polyfluorene–based electrolytes and pore-filling method for direct formate fuel cells

Highly durable ether-linkage-free polyfluorene–based electrolytes with different ion exchange capacities (IECs) were synthesized, followed by the preparation and evaluation of cast and pore-filling (PF) membranes as anion exchange membranes (AEMs). The performance of these membranes was tested in direct formate fuel cells (DFFCs). The membrane properties, including formate permeability, were investigated to clarify the relationship between membrane performance and the performance of DFFCs. The formate permeability of the membrane was drastically affected by the existence of OH− anion, as OH− ions induce larger membrane swelling. In addition, the PF method was more effective in reducing the formate permeation than the cast membranes. The PF membrane using the polyelectrolyte with a low IEC value showed 20-fold lower formate permeability compared to that of the original cast membrane, leading to a higher improvement in open-circuit voltage (OCV), from 0.55 to 0.95 V in DFFCs. For the first time, a quantitative correlation between the formate permeability of AEMs and OCV values in DFFCs was established. From this correlation, formate permeation less than 0.03 mol L−1 h−1 is necessary to keep high OCV value. Using the developed membrane, we also demonstrated the high stability of DFFC at 80 °C for 5 days.

Multistep design simulation of heterojunction solar cell architecture based on SnS absorber

We report, a novel multi-step design simulation results on SnS absorber based solar cell architecture with is 4.5 times efficiency enhancement vis-à-vis reported experimental results. It is ascribed to an efficient control over inherent loss mechanism via device design novelty. The multi-step design modification in the device architecture comprised; (a) absorber bandgap widening at the interface, (b) considering donor interfacial defects at the SnS/buffer junction, (c) limiting the presence of the majority carrier at the interface via asymmetric doping at the SnS/buffer interfaces, and (d) employing back surface field at the absorber/back metal contact interface. This design approach resulted in achieving an optimal design configuration that exhibited significant improvements in open circuit voltage (119%), short circuit current (61%), fill factor (25.8%), and efficiency (347.6%) compared to the experimental benchmark. An overall effect of improved parameters, in the modified architecture of the SnS absorber based solar cell, led to substantial enhancement in efficiency close to ∼19% vis-à-vis 4.23% reported in literature.

Optimizing Bilayer Electrolyte Thickness Ratios for High Performing Low-Temperature Solid Oxide Fuel Cells

Over the last several years, significant developments have been made in bilayer electrolytes (e.g. GDC(Ce0.9Gd0.1O2-δ)/ESB((Er0.20Bi0.80O1.5)) suitable for low-temperature operating solid oxide fuel cells (SOFCs). Such bilayer electrolytes offer the potential for developing high performing LT-SOFCs by lowering the ohmic area specific resistance (ASR), and by improving the open circuit voltage (OCV) of mixed ionic/electronic conducting (MIEC) type electrolyte (e.g., GDC). However, optimizing the thickness ratio of the bilayer electrolyte is essential to achieve high power densities at low-temperatures (650-500 ℃). Here, we made a systematic study by varying the thickness ratios between GDC and YCSB((Bi0.75Y0.25)1.86Ce0.14O3±δ) bilayer electrolytes on an anode-supported LT-SOFCs, in all cases, the maximum power density (MPD) of the bilayer electrolyte cells is higher than pristine GDC based cells with reduced ohmic ASR values. Specifically, a high MPD of ~1 W/cm2 at 650 ℃ was achieved on a GDC(20μm) / YCSB(12μm) bilayer electrolyte based SOFC, which is 62% higher than pristine GDC based SOFC (0.64 W/cm2) operating on humidified H2 as fuel. Such enhancement is due to the 9.3% improvement in OCV (from 0.791 to 0.865 V) and a considerable 36% reduction in ohmic ASR values (from 0.094 to 0.069 Ω.cm2). Such reduction in ohmic ASR of the GDC/YCSB bilayer electrolyte SOFCs is due to the increase of GDC electrical conductivity as a result of lower pO2 at the interface of YCSB and GDC, and hence, must be considered in optimizing the thickness ratio of the bilayer electrolyte for achieving higher power density SOFCs. Figure 1

A DFT Study on the Impact of Saturated and Conjugated Side Chains on the Optoelectronic Performance of Y-series Nonfullerene Acceptors

Organic photovoltaic (OPV) consisting of nonfullerene acceptors have been found to be excellent candidates for harnessing solar energy. Extensive studies are being carried out to modify structures in a number of ways to enhance their efficiency. These include modifications in the acceptor part, use of efficient backbones and insertion of pi spacers. One strategy is the attachment of donor side chains for better assembly of molecules. In this work, the effect of theoretically designed side chains on electrochemical and optical properties of OPVs was studied. A series of molecules consisting of saturated (SC1-4) and conjugated donor (CD1-2) were designed and studied computationally for their potential OPV properties. Parameters like Band gap, absorption spectrum, frontier molecular orbital distribution, binding energy, fill factor, open circuit voltage, excitation energies, density of states (DOS) and transition density matrix (TDM) were studied using DFT and TD-DFT methods. Unsaturated side chains although exhibit better performance in terms of open circuit voltage and hole mobility but reduce light harvesting efficiency. All saturated side chain modifications showed improvement in fill factor and open circuit voltage than reference molecule. SC3 modification with red shift and smaller band gap showed the best performance.