Maximum Power Conversion Efficiency Research Articles

A novel investigation into strain-induced changes in the physical properties and solar cell performances of lead-free Ca3NCl3 perovskite

The first-principle calculations were employed to analyze the structural, thermodynamic, electronic, optical, and mechanical properties of calcium-based halide perovskites, Ca3NCl3, under pressure variations from +6 % to −6%. The Ca3NCl3 materials are thermodynamically and dynamically stable, as indicated by the negative final enthalpy values obtained under pressures ranging from −6% to +6 %. The charge density maps confirm the existence of both ionic and covalent bonding features. The unstressed Ca3NCl3 has a direct bandgap of 1.66 eV with PBE functions, 2.32 eV with HSE functions and 1.48 eV with spin-orbit coupling (SOC) at the Γ point. When subjected to compressive strain, the bandgap reduces to 1.37 eV(PBE), 1.93 eV(HSE) and 1.08 eV(SOC) at −6% strain, causing a redshift in absorption coefficient peaks. Conversely, under tensile strain, the bandgap slightly rises to 1.92 eV(PBE), 2.60 eV(HSE) and 1.73 eV(SOC) at +6 % strain, resulting in a blueshift in absorption coefficient peaks. The Ca3NCl3 materials show enhanced optical absorption, loss function, conductivity, dielectric function, refractive index and reflectivity under applied pressure, making them more appropriate for use in solar absorbers, surgical tools, and optoelectronic devices. The investigation of the mechanical properties reveals that the Ca3NCl3 perovskite is mechanically stable. Moreover, with rising pressure (tensile to compressive), elastic constants, elastic moduli, ductility, machinability index, bulk modulus, shear modulus, pugh's ratio, young modulus and anisotropy all rise. The photovoltaic (PV) performance of novel cell configurations, featuring Ca3NCl3 as an absorber and CdS as an Electron Transport Layer (ETL), was systematically studied using the SCAPS-1D simulator. This structure achieved a maximum power conversion efficiency (PCE) of 20.88 %, with a current density (JSC) of 19.184 mAcm−2, a voltage (VOC) of 1.22 V, and a fill factor (FF) of 89.06. The valuable findings from our simulations will aid in the experimental design of an efficient Ca3NCl3-based new inorganic perovskite solar cell in the near future.

Eco-friendly guar gum composites as solid-state electrolytes

Solid-state Guar gum electrolytes were prepared through the solution casting technique, employing a composition of 70 % Guar gum and 30 % ZnSO4·7H2O(GZ3). Different weight concentrations of nano ZrO2 (2.5 %, 5 %, 7.5 %, and 10 %) were introduced into the present Guar gum electrolytes. As prepared ZrO2 nanofiller substituted Guar gum electrolytes were examined by XRD, FTIR, DSC, and SEM to evaluate the amorphous characteristics, complexation, glass transition temperature, and surface morphology, respectively. Electrochemical impedance was utilized to examine the frequency-dependent ionic conductivity and dielectric properties of prepared ZrO2 nanofiller-substituted Guar gum electrolytes. At a temperature of 100 °C, the Guar gum electrolyte with10 % Nano ZrO2 exhibited an ionic conductivity of 3.19 × 10−3 S/cm, whereas, at room temperature (RT), it recorded a value of 1.09 × 10−3 S/cm. The activation energy for these electrolytes varied within the range of 0.26 eV–0.39 eV. Furthermore, an investigation of the frequency-dependent dielectric properties revealed a significant tail in the low-frequency region and the presence of space charge polarization within the electrolyte. The study also explored the relaxation time and hopping mechanism through dielectric modulus parameters. Moreover, a flexible Zn-based electrochemical cell was fabricated using a formulation comprising 70 % Guar gum, 30 % Zinc salt, and 10 % Nano ZrO2. The outcomes revealed an open circuit voltage of 0.82V, a discharge rate of 0.04C sustained over 25 h, with an average current discharge rate of approximately 1.4 mA per hour, resulting in an electrochemical-specific capacity of around 45mAh/g. Additionally, a solar cell device was fabricated using Guar gum electrolytes, and the photovoltaic parameters were computed. The maximum overall power conversion efficiency (ƞ) reached 4.79, with short-circuit photocurrent density (Jsc) at 9.66 mA/cm2, open-circuit voltage (Voc) at 725 mV, and fill factor (FF) at 0.65.

Heterojunction interface engineering of C60 electron transport layer insertion enables efficient Cd-free Sb2Se3 solar cells

Antimony selenide (Sb2Se3) emerges as a promising semiconductor for solar energy conversion, attributed to its high light absorption and excellent photoelectric properties, coupled with notable stability and consistent stoichiometry. Yet, its application in thin-film solar cells is limited by non-radiative recombination losses at suboptimal heterojunction interfaces. Addressing this, we propose a strategy employing a C60 electron transport layer (ETL), thermally evaporated between the Sb2Se3 absorber and SnOx buffer layer. This approach not only increases the carrier density in SnOx but also passivates harmful defects like VO and OH−, thus reducing interfacial recombination. Incorporating C60 ETL improves the fill factor (FF) and open-circuit voltage (VOC) of the Sb2Se3 device, achieving a maximum power conversion efficiency (PCE) of 6.65 %. This finding highlights the significance of ETL-dependent interfacial engineering in enhancing Sb2Se3 solar cell performance, offering a novel and accessible solution to the primary challenge in developing Cd-free Sb2Se3 solar cells.

23.6 % Efficient perovskite-organic tandem photovoltaics enabled by recombination layer engineering

Recombination layers are crucial in achieving high power conversion efficiency (PCE) in tandem solar cells. Here, we report the development and optimization of recombination junctions for high PCE perovskite-organic tandem solar cells (PO-TSCs). We choose a wide bandgap perovskite (1.79 eV) for the front subcell and a narrow bandgap (1.36 eV) organic bulk heterojunction (BHJ) for the rear subcell. The optimal thicknesses of the perovskite and organic layers were determined to be 260 and 100 nm, respectively, based on the analysis of Transfer-Matrix optical simulations. Our results demonstrate that the optimal recombination layer consists of an ultrathin layer of indium zinc oxide IZO (∼ 2 nm) deposited on MoOx/2PACz, which delivers a PCE of 23.6 %. This high PCE is attributed to the high transparency of the recombination layer in the NIR spectra region and the low sheet resistance of IZO. Furthermore, we provide a theoretical analysis of the potential efficiency of PO-TSCs as a function of front and rear subcells and predict a maximum theoretical PCE value of more than 36 %. Our work highlights the importance of selecting the proper recombination layer design for achieving high-performance PO-TSCs.

Optimization of all-polymer/Sb2Se3 tandem solar cells for enhanced efficiency: a comprehensive TCAD modeling approach

Abstract This paper introduces a novel tandem configuration, utilizing an all-thin film all-polymer solar cell (all-PSC) with a wide bandgap of 1.76 eV for the front cell and Sb2Se3 with a narrow bandgap of 1.2 eV for the bottom cell. The design of this tandem is performed by comprehensive optoelectronic TCAD tools, essential for optimizing parameters across multiple layers to reach maximum power conversion efficiency (PCE). Experimental validation of models is conducted through calibration and validation against fabricated reference all-polymer and Sb2Se3 solar cells, yielding calibrated PCEs of approximately 10.1% and 10.5%, respectively. Subsequently, validated simulation models for both top and rear cells are utilized to design a 2-T all-polymer/Sb2Se3 tandem cell, which initially achieves a PCE of 10.91%. Through systematic optimization steps, including interface engineering and homojunction structure design, a remarkable PCE of 24.24% is achieved at the current matching point, showcasing the potential of our proposed tandem solar cell design. This study represents a significant advancement in the field of thin-film tandem solar cells, offering promising avenues for efficient and cost-effective photovoltaic technologies, particularly in applications requiring flexibility.

In-depth investigation of microstructure and optical properties of tri-phase TiO2 nanoparticles at varied calcination temperatures for dye sensitized solar cells (DSSCs) applications

Tri-phase TiO2 nanoparticles are synthesized by facile hydrothermal method and calcinated within a temperature range of 450 °C–1050 °C. These nanoparticles are utilized as photoanode material in dye-sensitized solar cell (DSSC) applications. The device fabricated by utilizing TiO2 NPs calcinated at 600 °C reveals a maximum power conversion efficiency (η) of 3.79 %, with a current density (Jsc) of 7.83 mA cm−2 under one sun illumination among all tested devices. This exceptional achievement is related to the synergistic effect of 49 wt % anatase, 39 wt % rutile and 12 wt % brookite content in triphasic TiO2 NPs. The anatase emerges as the most active phase providing a sufficient surface area for dye adsorption, and in parallel rutile phase enhances the scattering of light that potentially boosts mobility and injection of photogenerated electrons (e-s) from the LUMO level (ELUMO = −3.8 eV) of N719 dye to the conduction band (ECB = −4.28 eV). Simultaneously, the presence of the brookite phase reduces the charge-carriers ((e−), (h+)) recombination rate at the TiO2 photoelectrode/electrolyte interfaces because brookite has an inherent resistance to back electron transfer. The effective light-harvesting capabilities of triphasic TiO2 NPs position them as promising contenders for dye-sensitized solar cells (DSSCs).

Design and optimization of a miniaturized dual band rectenna for wireless power transfer applications

This paper presents the design of a compact printed rectenna circuit suitable for wireless power transfer applications at frequencies 900 MHz and 1450 MHz. The rectenna circuit consists of a rectangular patch antenna measuring 17.7 x 8.85 mm2, printed on a Rogers RO4003 substrate. It also includes a voltage doubler (VD) circuit comprising Schottky diodes (SMS7631) and an impedance-matching circuit. The design and optimization of the antenna are performed using Ansys HFSS software, while the DC and RF features of the VD circuit are analyzed using the Advanced Design System (ADS) software. The circuit design is presented in two stages: one for single-frequency operation at 900 MHz and another for dual-band operation at 900 and 1450 MHz. The design of single-stage and double-stage VD for dual-band operation is also discussed in this paper. The rectenna's Power Conversion Efficiency (PCE) is evaluated under various load and input power conditions. The maximum DC output voltage measured is 5.318 V at 900 MHz and 5.52 V at 1450 MHz. Furthermore, the maximum PCE achieved is 53% and 54% for 900 MHz and 1450 MHz respectively. These values are obtained with a RF input power level of 20 dBm and a load resistance of 10 KΩ.

Nickel-doped silver nanoclusters as a mechanism to capture photons

Narrow width of optical absorption of conducting polymers and photons energy losses have been the challenges for fabricating highly efficient thin-film organic solar cell. Nickel-doped silver nanoclusters (Ni/Ag NCs) are employed here to capture more photons using polymers blend solar absorber medium to improve solar cell performances. The poly-3-hexylthiophene and (6-6)phenyl-C61-butyric acid methyl ester molecules blend were used a solar absorber layer in this investigation. The solar cells fabricated with NCs exhibited enhanced opt-electronic properties compared to the reference solar cell. Consequently, the experimental results suggest that the power conversion efficiency (PCE) has substantially increased with the incorporations of NCs in absorber layer, which is dependent on the concentrations of NCs in the medium. The maximum PCE achieved, in this work, is η\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\eta $$\\end{document} = 6.2% at 2% of NCs by weight, which has exhibited to the lowest energy losses compared to other doping levels. This improvement in PCE is attributed to the occurrence of local surface plasmon resonance effect due to the inclusion of Ni/Ag NCs in polymer matrix. The results provide valuable insights on the use of Ni/Ag NCs for efficient photons capture in thin-film polymers blend medium.

The impact of CBz-PAI interlayer in various HTL-based flexible perovskite solar cells: A drift-diffusion numerical study

In perovskite solar cells (PSCs), the charge carrier recombination obstacles mainly occur at the ETL/perovskite and HTL/perovskite interfaces, which play a decisive role in the solar cell performance. Therefore, this study aims to enhance the flexible PSC (FPSC) efficiency by adding the newly designed CBz-PAI-interlayer (simply CBz-PAI-IL) at the perovskite/HTL interface. In addition, substantial work has been carried out on five different HTLs (Se/Te–Cu2O, CuGaO2, V2O5, and CuSCN, including conventional Spiro-OMeTAD as a reference HTL with and without CBz-PAI-IL), using drift-diffusion simulation to find suitable FPSC design to attain the maximum PCE. Interestingly, PET/ITO/AZO/ZnO NWs/FACsPbBrI3/CBz-PAI/Se/Te–Cu2O/Au device architecture demonstrates the highest achievable power conversion efficiency (PCE) of 27.9 %. The findings of this study confirmed that the reference device (without IL) displays a large valence band edge (VBE)/highest occupied molecular orbital (HOMO) energy level misalignment compared to the modified interface device (with CBz-PAI-IL that reduces VBE/HOMO level mismatch) that eases the hole transport, simultaneously, it reduces the charge carrier recombinations at the interface, resulting in diminished Voc losses in the device. Furthermore, the influence of perovskite absorber thickness and defect density, parasitic resistances, and working temperature are systematically examined to govern the superior FPSC efficiency and concurrently understand the device physics.

Highly Integrated Perovskite Solar Cells‐Based Photorechargeable System with Excellent Photoelectric Conversion and Energy Storage Ability

Perovskite solar cells have emerged as a promising technology for renewable energy generation. However, the successful integration of perovskite solar cells with energy storage devices to establish high‐efficiency and long‐term stable photorechargeable systems remains a persistent challenge. Issues such as electrical mismatch and restricted integration levels contribute to elevated internal resistance, leading to suboptimal overall efficiency (ηoverall) within photorechargeable systems. Additionally, the compatibility of perovskite solar cells with electrolytes from energy storage devices poses another significant concern regarding their stability. To address these limitations, we demonstrate a highly integrated photorechargeable system that combines perovskite solar cells with a solid‐state zinc‐ion hybrid capacitor using a streamlined process. Our study employs a novel ultraviolet‐cured ionogel electrolyte to prevent moisture‐induced degradation of the perovskite layer in integrated photorechargeable system, enabling perovskite solar cells to achieve maximum power conversion efficiencies and facilitating the monolithic design of the system with minimal energy loss. By precisely matching voltages between the two modules and leveraging the superior energy storage efficiency, our integrated photorechargeable system achieves a remarkable ηoverall of 10.01% while maintaining excellent cycling stability. This innovative design and the comprehensive investigations of the dynamic photocharging process in monolithic systems, not only offer a reliable and enduring power source but also provide guidelines for future development of self‐power off‐grid electronics.

Mg-doped SnO2 properties modulation applied to all-sputtered CdTe solar cells

Mg-doped SnO2 (MTO) is a material with optical, electrical, morphological, structural and chemical properties that are modulated as a function of the doping level. This quality makes it an optimal material for different applications such as sensors or photovoltaic devices. In this work a complete and extensive range of MTO thin films doping levels was studied, obtaining Mg atomic concentration from 0 to 23 %, band gap from 3.2 to 3.8 eV, and transmittance of ∼ 96 %. Furthermore, RF-sputtering technique with a single Tin target and Mg shavings was used to obtain MTO thin films with modulable doping and parameters, a novel process to reduce costs versus other techniques. MTO was applied as a window layer in thin film solar cells, obtaining a maximum power conversion efficiency of 8.23 % for CdTe all-sputtered.

Bifunctional interfacial engineering enabled efficient and stable carbon-based CsPbIBr2 perovskite solar cells

Carbon-based inorganic CsPbIBr2 perovskite solar cells (C-IPSC) have attracted widespread attention due to their low cost and excellent thermal stability. Unfortunately, due to the soft ion crystal nature of perovskite, inherent bulk defects and energy level mismatch at the CsPbIBr2/carbon interface limit the performance of the device. In this study, we introduced aromatic benzyltrimethylammonium chloride (BTACl) as a passivation layer to passivate the surface and grain boundaries of the CsPbIBr2 film. Due to the reduction of perovskite defects and better energy level arrangement, carrier recombination is effectively suppressed and hole extraction is improved. The champion device achieves a maximum power conversion efficiency (PCE) of 11.30% with reduces hysteresis and open circuit voltage loss. In addition, unencapsulated equipment exhibits excellent stability in ambient air.

Surface Crystallization Enhancement and Defect Passivation for Efficiency and Stability Enhancement of Inverted Wide-Bandgap Perovskite Solar Cells.

Wide-bandgap (WBG) inverted perovskite solar cells (PSCs) are used as the top cell for tandem solar cells, which is an effective way to outperform the Shockley-Queisser limit. However, the low efficiency and poor phase stability still seriously restrict the application of WBG inverted PSCs. Here, the surface of the WBG perovskite film was passivated by the synthesized 1,2,4-tris(3-thienyl)benzene (THB). The THB size well matches with the halogen ion vacancy on the perovskite surface, and the S atom in THB can strongly interact with Pb2+ on the surface of the WBG perovskite film to the greatest extent, which effectively passivates surface defects and suppresses the recombination of carriers caused by these defects. At the same time, the S atom in THB occupied the migration site of the halogen ions, which inhibits the migration of halogen ions. Due to the strong conjugation effect and stability of THB, it can be locked on the surface of perovskite to increase the lattice strength and inhibit the segregation of photoinduced halide, thus improving the performance and operational stability of PSCs. The THB-modified WBG (Eg = 1.71 eV) PSC achieves a maximum power conversion efficiency of 20.75%, and its 99.0% is retained after 1512 h at a relative humidity of 10-25%. Under the irradiation of 1000 lx LED light, the indoor power conversion efficiency of the THB-modified WBG PSC reaches 34.15%.

Spontaneous Formation of 1D/3D Perovskite Heterojunctions for Efficient Inverted Perovskite Solar Cells

AbstractInterfacial modification is a key strategy for improving the performance of perovskite photovoltaic devices. While the modification of the top surface of the perovskite active layer is well established, engineering of the buried interface is highly challenging. Here, the spontaneous formation of a 1D/3D perovskite heterojunction at the buried interface of a perovskite active layer by incorporating choline acetate alongside the perovskite precursors is reported. Importantly, extensive spectroscopic and microscopic characterization and solid‐state nuclear magnetic resonance experiments demonstrate the formation of phase‐pure 1D and 3D domains. The 1D/3D junction results in a suppression of the defect states and an improved energetic level alignment at the buried interface, leading to a maximum power conversion efficiency of >24% when incorporated in inverted architecture perovskite solar cells. This work introduces a versatile approach to the modification of the buried interface of the perovskite active layer.

Performance investigation of MAPbI3/MASnI3 based all-perovskite tandem solar cell using SCAPS simulation

Due to the complexity of the fabrication process of tandem solar cells, perovskite materials provide a cost-effective and simpler fabrication solution. In this work, MAPbI3/MASnI3 Perovskite-based Tandem solar cell has been explored numerically by using SCAPS-1D. Methylammonium Lead Iodide (CH3NH3PbI3 or MAPbI3) and Methylammonium Tin Iodide (CH3NH3SnI3 or MASnI3) have been considered as wide bandgap (WBG) and narrow bandgap (NBG) absorber material for the top cell and bottom cell, respectively. WBG top cell and NBG bottom cell are both investigated through the change in the depth of perovskite materials at the current matching conditions at the illumination of Standard AM 1.5 spectrum. The all-perovskite MAPbI3/MASnI3 tandem solar cell with copper (I) oxide (Cu2O) hole transport layer has achieved excellent performance with a maximum power conversion efficiency (PCE) of 32.74% with V oc of 1.68 V, J sc of 24.6 mA cm−2, and fill factor (FF) of 79.39%, respectively.

Flexible, Transparent, and Bifacial Perovskite Solar Cells and Modules Using the Wide-Band Gap FAPbBr3 Perovskite Absorber.

Perovskite solar cells (PSCs) offer impressive performance and flexibility, thanks to their simple, low-temperature deposition methods. Their band gap tunability allows for a wide range of applications, transitioning from opaque to transparent devices. This study introduces the first flexible, bifacial PSCs using the FAPbBr3 perovskite. We investigated the impact of optimizing electron and hole transport layers on the cells' bifaciality, transparency, and stability. PSCs achieved a maximum power conversion efficiency (PCE) of 6.8 and 18.7% under 1 sun and indoor light conditions (1200 lx), respectively, showing up to 98% bifaciality factor and an average visible transmittance (AVT) of 55%. Additionally, a P1-P2-P3 laser ablation scheme has been developed on the flexible poly(ethylene terephthalate) (PET) substrate for perovskite solar modules showing a PCE of 4.8% and high geometrical fill factor (97.8%). These findings highlight the potential of flexible, bifacial PSCs for diverse applications such as building-integrated photovoltaics (BIPV), agrivoltaics, automotive technology, wearable sensors, and Internet of things (IoT).

Tri-chalcogenides (Sb2S3/Bi2S3) solar cells with double electron transport layers: design and simulation

To make technology accessible to everyone, it is essential to focus on affordability and durability of the devices. Antimony trisulfide (Sb2S3) and bismuth (III) sulfide (Bi2S3) are low-cost and stable materials that are commonly used in photovoltaic devices due to their non-toxic nature and abundance. These materials are particularly promising for photovoltaic applications as they are effective light-absorbing materials. In this study, we utilized the Solar cell Capacitance Simulator- One-Dimensional (SCAPS-1D) software to investigate the parameters of a double electron transport layer (ETL) solar cell based on Sb2S3/ Bi2S3. The parameters examined included thickness of the absorber layer, overall defect density, density of acceptors, radiative recombination coefficient, series and shunt resistance, and work function of the back contact. The solar cell structure studied was FTO/SnO2/CdS/ Sb2S3 and Bi2S3/Spiro-OMeTAD/Au. By incorporating a SnO2 electron transport layer (ETL) into the double ETL structure of Sb2S3 and Bi2S3 solar cells, we observed a significant enhancement in the power conversion efficiency (PCE). Specifically, the PCE increased to 19.71% for the Sb2S3 solar cell and 24.05% for the Bi2S3 solar cell. In contrast, without SnO2, the single ETL-based CdS solar cell achieved a maximum PCE of 18.27 and 23.05% for Sb2S3 and Bi2S3, respectively.

Elucidating the coherent and incoherent reflection of plane-waves in finite thickness media: a practical pedagogical application

The propagation of light through a thin film interfaced between two semi-infinite media serves as a compelling illustration for elucidating electromagnetic wave interactions with matter at the undergraduate level. Despite its pedagogical significance and diverse technological applications, this model often receives inadequate attention in foundational electromagnetism literature, limiting early student exposure to this emblematic concept. In this pedagogical initiative, we present a comprehensive analysis of electromagnetic wave propagation through a dielectric medium positioned between semi-infinite media. We examine interference phenomena arising from back-and-forth reflected waves within the dielectric, focusing on the coherent and incoherent reflection regimes as limiting cases. Employing rigorous analytical treatment, we delineate transmittance and reflectance profiles, offering students a lucid understanding of how the refractive index’s real and imaginary components compete and manifest under specific conditions. This analytical approach enhances students’ comprehension of electromagnetic wave behavior within diverse mediums. Furthermore, we extend this theoretical foundation to practical applications, emphasizing renewable energy contexts. By calculating absorptance, we estimate the maximum photo-generated current and power conversion efficiency of a prototype solar cell, establishing a tangible link between theoretical knowledge and real-world solar energy utilization.

Smoothed grain boundary grooves, passivated defects and released compressive stresses via bulk molecule doping for efficient perovskite solar cells

In preparing efficient and stable perovskite solar cells (PSCs), it is challenging to simultaneously overcome the inherent problems of grain boundary grooves (GBGs), residual stress, defect states in perovskite film. Herein, a small organic molecule additive, pyridinium 1,4-zwitterionic thiolates (PZT), is synthesized to prepare high-quality PZT-doped perovskite active layer through bulk molecule doping method. The PZT promotes the crystallization of perovskite, optimizes the crystal orientation, and smooths the GBGs of perovskite films. Meanwhile, PZT releases compressive stress and passivates the perovskite defects at the surface/interface as well as internal grain boundaries in the perovskite film, which inhibits the charge recombination and promotes the charge separation and transport efficiency in the bulk perovskite films through the atomic interaction at the perovskite/PZT interface. In addition, the PZT also inhibits ion migration in perovskite film and increases film hydrophobicity. Benefiting from the above benefits, the PSCs based on perovskite:PZT layer achieved a maximum power conversion efficiency of 23.45%, much higher than that (21.79%) of control device. They also show significantly improved long-term stability under different aging test conditions. Our work provides a guide for improving the performance of PSCs by designing suitable multifunctional molecules.

Electrostatic Potential Design of Solid Additives for Enhanced Molecular Order of Polymer Donor in Efficient Organic Solar Cells.

Polymeric semiconducting materials struggle to achieve fast charge mobility due to low structural order. In this work, five 1H-indene-1,3(2H)dione-benzene structured halogenated solid additives namely INB-5F, INB-3F, INB-1F, INB-1Cl, and INB-1Br with gradually varied electrostatic potential are designed and utilized to regulate the structural order of polymer donor PM6. Molecular dynamics simulations demonstrate that although the dione unit of these additives tends to adsorb on the backbone of PM6, the reduced electrostatic potential of the halogen-substituted benzene can shift the benzene interacting site from alkyl side chains to the conjugated backbone of PM6, not only leading to enhanced π-π stacking in out-of-plane but also arising new π-π stacking in in-plane together with the appearance of multiple backbone stacking in out-of-plane, consequent to the co-existence of face-on and edge-on molecular orientations. This molecular packing transformation further translates to enhanced charge transport and suppressed carrier recombination in their photovoltaics, with a maximum power conversion efficiency of 19.4% received in PM6/L8-BO layer-by-layer deposited organic solar cells.