Search Results (22)

Barium stannate (BaSnO₃) has emerged as a promising alternative electron transport material owing to its superior electron mobility, resistance to UV degradation, and energy bandgap tunability, yet BaSnO₃-based perovskite solar cells have not reached the efficiency levels of TiO₂-based designs. This theoretical study presents a design-driven evaluation of BaSnO₃-based perovskite solar cell architectures, incorporating MAPbI₃ or FAMAPbI₃ perovskite materials, Spiro-OMeTAD, or Cu₂O hole transport materials as well as hole-free configurations, under varying light intensity. Using a systematic device modelling approach, we explore the influence of key design variables—such as layer thickness, donor density, and interface defect concentration—of BaSnO₃ and operating temperature on the power conversion efficiency (PCE). Among the proposed designs, the FTO/BaSnO₃/FAMAPbI₃/Cu₂O/Au heterostructure exhibits an exceptionally effective arrangement with PCE of 38.2% under concentrated light (10,000 W/m², or 10 Sun). The structure also demonstrates strong thermal robustness up to 400 K, with a low temperature coefficient of −0.078% K⁻¹. These results underscore the importance of material and structural optimisation in PSC design and highlight the role of high-mobility, thermally stable inorganic transport layers—BaSnO₃ as the electron transport material (ETM) and Cu₂O as the hole transport material (HTM)—in enabling efficient and stable photovoltaic performance under high irradiance. The study contributes valuable insights into the rational design of high-performance PSCs for emerging solar technologies. Full article

Efficient and stable hole-transport material (HTM) is essential for enhancing the efficiency and stability of high-efficiency perovskite solar cells (PSCs). The commonly used HTMs such as spiro-OMeTAD need dopants to produce high efficiency, but those dopants degrade the perovskite film and cause instability. Therefore, the development of dopant-free N,N′-bicarbazole-based HTM is receiving huge attention for preparing stable, cost-effective, and efficient PSCs. Herein, we designed and proposed seven distinct small-molecule-based HTMs (B1–B7), which are synthesized and do not require dopants to fabricate efficient PSCs. To design this new series, we performed synergistic side-chain engineering on the synthetic reference molecule (B) by replacing two methylthio (–SCH3) terminal groups with a thiophene bridge and electron-withdrawing acceptor. The enhanced phase inversion geometry of the proposed molecules resulted in reduced energy gaps and better electrical, optical, and optoelectronic properties. Density functional theory (DFT) and time-dependent DFT simulations have been used to study the precise photo-physical and optoelectronic properties. We also looked into the effects of holes and electrons and the materials’ structural and photovoltaic properties, including light harvesting energy, frontier molecular orbital, transition density matrix, density of states, electron density matrix, and natural population analysis. Electron density difference maps identify the interfacial charge transfer from the donor to the acceptor through the bridge, and natural population analysis measures the amount of charge on each portion of the donor, bridge, and acceptor, which most effectively represents the role of the end-capped moieties in facilitating charge transfer. Among these designed molecules, the B6 molecule has the greatest absorbance (λ_max of 444.93 nm in dichloromethane solvent) and a substantially shorter optical band gap of 3.93 eV. Furthermore, the charge transfer analysis reveals superior charge transfer with improved intrinsic characteristics. Furthermore, according to the photovoltaic analysis, the designed (B1–B7) HTMs have the potential to provide better fill factor and open-circuit voltages, which will ultimately increase the power conversion efficiency (PCE) of PSCs. Therefore, we recommend these molecules for the next-generation PSCs. Full article

Organometallic halide perovskite (PVK)-based solar cells (PSC) have gained significant popularity owing to their efficiency, adaptability, and versatility. However, the presence of lead in conventional PVK poses environmental risks and hinders effective commercialization. Although lead-free PVK solar cells have been developed, their conversion efficiency is limited due to intrinsic losses. To address this challenge, we present a simulation study focusing on methylammonium tin bromide (MASnBr₃) as an alternative material. In our investigation, the MASnBr₃ layers are strategically placed between a copper iodide (CuI)-based hole transporting material (HTM) and a zinc oxide (ZnO)-based electron transporting material (ETM). We optimize the active layer thickness, operating temperature, defect density analysis, and series resistances to assess device performance. Furthermore, we employ contour mapping, considering both thickness and defect density, for a detailed investigation. Our primary objective is to achieve unprecedented efficiency in lead-free MASnBr₃-based PSCs. Remarkably, our study achieves the highest J_SC (short-circuit current density) of 34.09 mA/cm², V_OC (open-circuit voltage) of 1.15 V, FF (fill factor) of 82.06%, and optimized conversion efficiency of 32.19%. These advancements in conversion efficiency pave the way for the development of lead-free PVK solar cells in the desired direction. Full article

Hole-transporting materials (HTMs) have demonstrated their crucial role in promoting charge extraction, interface recombination, and device stability in perovskite solar cells (PSCs). Herein, we present the synthesis of a novel dopant-free spiro-type fluorine core-based HTM with four ethoxytriisopropylsilane groups (Syl-SC) for inverted planar perovskite solar cells (iPSCs). The thickness of the Syl-SC influences the performance of iPSCs. The best-performing iPSC is achieved with a 0.8 mg/mL Syl-SC solution (ca. 15 nm thick) and exhibits a power conversion efficiency (PCE) of 15.77%, with J_sc = 20.00 mA/cm², V_oc = 1.006 V, and FF = 80.10%. As compared to devices based on PEDOT:PSS, the iPSCs based on Syl-SC exhibit a higher V_oc, leading to a higher PCE. Additionally, it has been found that Syl-SC can more effectively suppress charge interfacial recombination in comparison to PEDOT:PSS, which results in an improvement in fill factor. Therefore, Syl-SC, a facilely processed and efficient hole-transporting material, presents a promising cost-effective alternative for inverted perovskite solar cells. Full article

It is a great challenge to develop low-cost and dopant-free polymer hole-transporting materials (HTM) for PSCs, especially for efficient air-processed inverted (p-i-n) planar PSCs. A new homopolymer HTM, poly(2,7-(9,9-bis(N,N-di-p-methoxylphenyl amine)-4-phenyl))-fluorene (denoted as PFTPA), with appropriate photo-electrochemical, opto-electronic and thermal stability, was designed and synthesized in two steps to meet this challenge. By employing PFTPA as dopant-free hole-transport layer in air-processed inverted PSCs, a champion power conversion efficiency (PCE) of up to 16.82% (0.1 cm²) was achieved, much superior to that of commercial HTM PEDOT:PSS (13.8%) under the same conditions. Such a superiority is attributed to the well-aligned energy levels, improved morphology, and efficient hole-transporting, as well as hole-extraction characteristics at the perovskite/HTM interface. In particular, these PFTPA-based PSCs fabricated in the air atmosphere maintain a long-term stability of 91% under ambient air conditions for 1000 h. Finally, PFTPA as the dopant-free HTM was also fabricated the slot-die coated perovskite device through the same fabrication condition, and a maximum PCE of 13.84% was obtained. Our study demonstrated that the low-cost and facile homopolymer PFTPA as the dopant-free HTM are potential candidates for large-scale production perovskite solar cell. Full article

This work uses a hole-transporting copper cobaltite/copper oxide nanocomposite to fabricate carbon-based MAPbI₃ PSCs. The copper cobaltite/copper oxide HTM-based PSC results show the highest power conversion efficiency (PCE = 7.32%) compared with an HTM-free device. The highest photocurrent density (J_sc = 15.17 mA/cm²), open-circuit voltage (V_oc = 0.82 V), and fill factor (FF = 0.59) are achieved for the PSC fabricated with hydrothermally synthesized copper cobaltite/copper oxide nanocomposites. Electrochemical impedance spectroscopy is used to analyze the charge transfer resistance (Rs) and the capacitive behavior of copper cobaltite/copper oxide nanocomposite. The maximum electron lifetime of 35.16 μs is witnessed for the PSCs fabricated with 3 mg mL⁻¹ of copper cobaltite/copper oxide (H1). The efficiency of the copper cobaltite/copper oxide-based PSC remains unchanged, showing no further perovskite layer degradation. Full article

Perovskite Solar Cells (PSCs) have attracted attention due to their low cost, easy solution processability, high efficiency, and scalability. However, the benchmark expensive hole transport material (HTM) 2,2′,7,7′-tetrakis[N, N-di(4-methoxyphenyl)amino]-9,9′-spirobifluorene (Spiro-MeOTAD), which is traditionally solution-processed with toxic solvents such as chlorobenzene (CB), dichlorobenzene (DCB), or toluene, is a bottleneck. To address this issue, this work investigates the implementation of Zn(II), Cu(II), or Co(II) tetra-tert-butylphthalocyanines (TBU4-Cu, TBU4-Zn, TBU4-Co), established macrocyclic derivatives whose synthesis and processing inside the devices have been redesigned to be more environmentally sustainable and cost-effective by substituting conventional solvents with greener alternatives such as anisole, propane-1,2-diol, and their mixture, as dopant-free HTMs in planar n-i-p PSCs. The anisole-processed HTMs provided power conversion efficiencies (PCE) up to 12.27% for TBU4-Cu and 11.73% for TBU4-Zn, with better photovoltaic parameters than the corresponding cells made with chlorobenzene for which the best results obtained were, respectively, 12.22% and 10.81%. Full article

Despite the fast-developing momentum of perovskite solar cells (PSCs) toward flexible roll-to-roll solar energy harvesting panels, their long-term stability remains to be the challenging obstacle in terms of moisture, light sensitivity, and thermal stress. Compositional engineering including less usage of volatile methylammonium bromide (MABr) and incorporating more formamidinium iodide (FAI) promises more phase stability. In this work, an embedded carbon cloth in carbon paste is utilized as the back contact in PSCs (having optimized perovskite composition), resulting in a high power conversion efficiency (PCE) of 15.4%, and the as-fabricated devices retain 60% of the initial PCE after more than 180 h (at the experiment temperature of 85 °C and under 40% relative humidity). These results are from devices without any encapsulation or light soaking pre-treatments, whereas Au-based PSCs retain 45% of the initial PCE at the same conditions with rapid degradation. In addition, the long-term device stability results reveal that poly[bis(4–phenyl) (2,4,6–trimethylphenyl) amine] (PTAA) is a more stable polymeric hole-transport material (HTM) at the 85 °C thermal stress than the copper thiocyanate (CuSCN) inorganic HTM for carbon-based devices. These results pave the way toward modifying additive-free and polymeric HTM for scalable carbon-based PSCs. Full article

Perovskite solar cells (PSCs) have great potential for future application. However, the commercialization of PSCs is limited by the prohibitively expensive and doped hole-transport materials (HTMs). In this regard, small molecular dopant-free HTMs are promising alternatives because of their low cost and high efficiency. However, these HTMs still have a lot of space for making further progress in both efficiency and stability. This review firstly provides outlining analyses about the important roles of molecular orientation when further enhancements in device efficiency and stability are concerned. Then, currently studied strategies to control molecular orientation in small molecular HTMs are presented. Finally, we propose an outlook aiming to obtain optimized molecular orientation in a cost-effective way. Full article

Simplifying the design of lead-free perovskite solar cells (PSCs) has drawn a lot of interest due to their low manufacturing cost and relative non-toxic nature. Focus has been placed mostly on reducing the toxic lead element and eliminating the requirement for expensive hole transport materials (HTMs). However, in terms of power conversion efficiency (PCE), the PSCs using all charge transport materials surpass the environmentally beneficial HTM-free PSCs. The low PCEs of the lead-free HTM-free PSCs could be linked to poorer hole transport and extraction as well as lower light harvesting. In this context, a lead-free perovskite homojunction-based HTM-free PSC was investigated, and the performance was then assessed using a Solar Cell Capacitance Simulator (SCAPS). A two-step method was employed to fabricate lead-free perovskite homojunction-based HTM-free PSCs in order to validate the simulation results. The simulation results show that high hole mobility and a narrow band gap of cesium tin iodide (CsSnI₃) boosted the hole collection and absorption spectrum, respectively. Additionally, the homojunction’s built-in electric field, which was identified using SCAPS simulations, promoted the directed transport of the photo-induced charges, lowering carrier recombination losses. Homojunction-based HTM-free PSCs having a CsSnI₃ layer with a thickness of 100 nm, defect density of 10¹⁵ cm⁻³, and interface defect density of 10¹⁸ cm⁻³ were found to be capable of delivering high PCEs under a working temperature of 300 K. When compared to formamidinium tin iodide (FASnI₃)-based devices, the open-circuit voltage (V_oc), short-circuit density (J_sc), fill factor (FF), and PCE of FASnI₃/CsSnI₃ homojunction-based HTM-free PSCs were all improved from 0.66 to 0.78 V, 26.07 to 27.65 mA cm⁻², 76.37 to 79.74%, and 14.62 to 19.03%, respectively. In comparison to a FASnI₃-based device (PCE = 8.94%), an experimentally fabricated device using homojunction of FASnI₃/CsSnI₃ performs better with V_oc of 0.84 V, J_sc of 22.06 mA cm⁻², FF of 63.50%, and PCE of 11.77%. Moreover, FASnI₃/CsSnI₃-based PSC is more stable over time than its FASnI₃-based counterpart, preserving 89% of its initial PCE. These findings provide promising guidelines for developing highly efficient and environmentally friendly HTM-free PSCs based on perovskite homojunction. Full article

In this work, the SCAPS-1D solar cell simulation software was used to model, simulate and track perovskite solar cells (PSCs) with planar structure, in a confined mode arrangement (FTO/TiO/CH₃NH₃PbI₃/CH₃NH₃GeI₃/CH₃NH₃SnI₃/CuO₂). Different compositions, absorber thickness, electron affinity, and absorber doping concentration were investigated. Different hole transport materials (CuO₂, CuI, NiO, PEDOT: PSS) were used. The best result for CH₃NH₃PbI₃ with CuO₂ hole transport material (HTM) showed an overall efficiency of 18.28%, FF of 62.71%, Jsc of 25 mA/cm², and Voc of 1.1 V. For tin lead-free halide CH₃NH₃SnI₃, the best results showed an overall efficiency of 24.54%, FF of 71.30%, Jsc of 34 mA/cm², and Voc of 0.99 V. Lead-free PSC has an advantage over lead PSC due to lead toxicity. However, a tin-based cell is unstable, hence, the p-type carrier doping concentration of tin-based perovskite PCE of the device can be improved due to the better and stronger combined electric field. Full article

Donor-acceptor conjugated polymers are considered advanced semiconductor materials for the development of thin-film electronics. One of the most attractive families of polymeric semiconductors in terms of photovoltaic applications are benzodithiophene-based polymers owing to their highly tunable electronic and physicochemical properties, and readily scalable production. In this work, we report the synthesis of three novel push–pull benzodithiophene-based polymers with different side chains and their investigation as hole transport materials (HTM) in perovskite solar cells (PSCs). It is shown that polymer P3 that contains triisopropylsilyl side groups exhibits better film-forming ability that, along with high hole mobilities, results in increased characteristics of PSCs. Encouraging a power conversion efficiency (PCE) of 17.4% was achieved for P3-based PSCs that outperformed the efficiency of devices based on P1, P2, and benchmark PTAA polymer. These findings feature the great potential of benzodithiophene-based conjugated polymers as dopant-free HTMs for the fabrication of efficient perovskite solar cells. Full article

Tandem solar cells have a superb potential to push the power conversion efficiency (PCE) of photovoltaic technologies. They can be also more stable and economical. In this simulation work, an efficient perovskite solar cell (PSC) with Spiro-OMeTAD as a hole transport material (HTM) and with no electron transport material (ETM) to replace the traditional PSC structure is presented. This PSC is then used as a top sub cell together with a copper indium gallium sulfide (CIGS) bottom sub cell to build a tandem cell. The multi-junction solar cell behavior is improved by engineering the technological and physical parameters of the perovskite and HTM. The results show that an n-p heterojunction PSC structure with an ETM free could be a good candidate for the traditional n-i-p structure. Because of such investigations, the performance of the proposed ETM-free PSC/CIGS cell could be designed to reach a PCE as high as 35.36%. Full article

The primary purpose of recent research has been to achieve a higher power conversion efficiency (PCE) with stable characteristics, either through experimental studies or through modeling and simulation. In this study, a theoretical analysis of an efficient perovskite solar cell (PSC) with cuprous oxide (Cu₂O) as the hole transport material (HTM) and zinc oxysulfide (ZnOS) as the electron transport material (ETM) was proposed to replace the traditional HTMs or ETMs. In addition, the impact of doping the perovskite layer was investigated. The results show that the heterostructure of n-p PSC without an electron transport layer (ETL) could replace the traditional n-i-p structure with better performance metrics and more stability due to reducing the number of layers and interfaces. The impact of HTM doping and thickness was investigated. In addition, the influence of the energy gap of the absorber layer was studied. Furthermore, the proposed PSC without ETL was used as a top sub-cell with germanium-telluride (GeTe) as a bottom sub-cell to produce an efficient tandem cell and boost the PCE. An ETL-free PSC/GeTe tandem cell is proposed for the first time to provide an efficient and stable tandem solar cell with a PCE of 45.99%. Finally, a comparison between the performance metrics of the proposed tandem solar cell and those of other recent studies is provided. All the simulations performed in this study are accomplished by using SCAPS-1D. Full article

Tin-based halide perovskite compounds have attracted enormous interest as effective replacements for the conventional lead halide perovskite solar cells (PCSs). However, achieving high efficiency for tin-based perovskite solar cells is still challenging. Herein, we introduced copper sulfide (CuS) as a hole transport material (HTM) in lead free tin-based B-γ-CsSnI₃ PSCs to enhance the photovoltaic (PV) performances. The lead free tin-based CsSnI₃ perovskite solar cell structure consisting of CuS/CsSnI₃/TiO₂/ITO was modeled and the output characteristics were investigated by using the one dimensional solar cell capacitance simulator (SCAPS-1D). The CuS hole transport layer (HTL) with proper band arrangement may notably minimize the recombination of the charge carrier at the back side of the perovskite absorber. Density functional theory (DFT)-extracted physical parameters including the band gap and absorption spectrum of CuS were used in the SCAPS-1D program to analyze the characteristics of the proposed PV device. The PV performance parameters of the proposed device were numerically evaluated by varying the absorber thickness and doping concentration. In this work, the variation of the functional temperature on the cell outputs was also studied. Furthermore, different HTMs were employed to investigate the PV characteristics of the proposed CsSnI₃ PSC. The power conversion efficiency (PCE) of ~29% was achieved with open circuit voltage (V_oc) of 0.99 V, a fill factor of ~87%, and short circuit current density (J_sc) of 33.5 mA/cm² for the optimized device. This work addressed guidelines and introduced a convenient approach to design and fabricate highly efficient, inexpensive, and stable lead free tin-based perovskite solar cells. Full article