Deep Insights into the Coupled Optoelectronic and Photovoltaic Analysis of Lead-Free CsSnI3 Perovskite-Based Solar Cell Using DFT Calculations and SCAPS-1D Simulations.

CsSnI3 is considered to be a viable alternative to lead (Pb)-based perovskite solar cells (PSCs) due to its suitable optoelectronic properties. The photovoltaic (PV) potential of CsSnI3 has not yet been fully explored due to its inherent difficulties in realizing defect-free device construction owing to the nonoptimized alignment of the electron transport layer (ETL), hole transport layer (HTL), efficient device architecture, and stability issues. In this work, initially, the structural, optical, and electronic properties of the CsSnI3 perovskite absorber layer were evaluated using the CASTEP program within the framework of the density functional theory (DFT) approach. The band structure analysis revealed that CsSnI3 is a direct band gap semiconductor with a band gap of 0.95 eV, whose band edges are dominated by Sn 5s/5p electrons After performing the DFT analysis, we investigated the PV performance of a variety of CsSnI3-based solar cell configurations utilizing a one-dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs such as IGZO, WS2, CeO2, TiO2, ZnO, PCBM, and C60. Simulation results revealed that the device architecture comprising ITO/ETL/CsSnI3/CuI/Au exhibited better photoconversion efficiency among more than 70 different configurations. The effect of the variation in the absorber, ETL, and HTL thickness on PV performance was analyzed for the above-mentioned configuration thoroughly. Additionally, the impact of series and shunt resistance, operating temperature, capacitance, Mott-Schottky, generation, and recombination rate on the six superior configurations were evaluated. The J-V characteristics and the quantum efficiency plots for these devices are systematically investigated for in-depth analysis. Consequently, this extensive simulation with validation results established the true potential of CsSnI3 absorber with suitable ETLs including ZnO, IGZO, WS2, PCBM, CeO2, and C60 ETLs and CuI as HTL, paving a constructive research path for the photovoltaic industry to fabricate cost-effective, high-efficiency, and nontoxic CsSnI3 PSCs.

An extensive study on multiple ETL and HTL layers to design and simulation of high-performance lead-free CsSnCl3-based perovskite solar cells.

Cesium tin chloride (CsSnCl3) is a potential and competitive absorber material for lead-free perovskite solar cells (PSCs). The full potential of CsSnCl3 not yet been realized owing to the possible challenges of defect-free device fabrication, non-optimized alignment of the electron transport layer (ETL), hole transport layer (HTL), and the favorable device configuration. In this work, we proposed several CsSnCl3-based solar cell (SC) configurations using one dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs like indium-gallium-zinc-oxide (IGZO), tin-dioxide (SnO2), tungsten disulfide (WS2), ceric dioxide (CeO2), titanium dioxide (TiO2), zinc oxide (ZnO), C60, PCBM, and HTLs of cuprous oxide (Cu2O), cupric oxide (CuO), nickel oxide (NiO), vanadium oxide (V2O5), copper iodide (CuI), CuSCN, CuSbS2, Spiro MeOTAD, CBTS, CFTS, P3HT, PEDOT:PSS. Simulation results revealed that ZnO, TiO2, IGZO, WS2, PCBM, and C60 ETLs-based halide perovskites with ITO/ETLs/CsSnCl3/CBTS/Au heterostructure exhibited outstanding photoconversion efficiency retaining nearest photovoltaic parameters values among 96 different configurations. Further, for the six best-performing configurations, the effect of the CsSnCl3 absorber and ETL thickness, series and shunt resistance, working temperature, impact of capacitance, Mott-Schottky, generation and recombination rate, current-voltage properties, and quantum efficiency on performance were assessed. We found that ETLs like TiO2, ZnO, and IGZO, with CBTS HTL can act as outstanding materials for the fabrication of CsSnCl3-based high efficiency (η ≥ 22%) heterojunction SCs with ITO/ETL/CsSnCl3/CBTS/Au structure. The simulation results obtained by the SCAPS-1D for the best six CsSnCl3-perovskites SC configurations were compared by the wxAMPS (widget provided analysis of microelectronic and photonic structures) tool for further validation. Furthermore, the structural, optical and electronic properties along with electron charge density, and Fermi surface of the CsSnCl3 perovskite absorber layer were computed and analyzed using first-principle calculations based on density functional theory. Thus, this in-depth simulation paves a constructive research avenue to fabricate cost-effective, high-efficiency, and lead-free CsSnCl3 perovskite-based high-performance SCs for a lead-free green and pollution-free environment.

Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs2BiAgI6-based perovskite solar cells with different charge transport layers.

In this study, combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 double perovskite-based solar cells. First-principles calculations are employed to investigate the structural stability, optical responses, and electronic contribution of the constituent elements in Cs2BiAgI6 absorber material, where SCAPS-1D and wxAMPS simulators are used to scrutinize different configurations of Cs2BiAgI6 solar cells. Here, PCBM, ZnO, TiO2, C60, IGZO, SnO2, WS2, and CeO2 are used as ETL, and Cu2O, CuSCN, CuSbS2, NiO, P3HT, PEDOT:PSS, spiro-MeOTAD, CuI, CuO, V2O5, CBTS, CFTS are used as HTL, and Au is used as a back contact. About ninety-six combinations of Cs2BiAgI6-based solar cell structures are investigated, in which eight sets of solar cell structures are identified as the most efficient structures. Besides, holistic investigation on the effect of different factors such as the thickness of different layers, series and shunt resistances, temperature, capacitance, Mott-Schottky and generation-recombination rates, and J-V (current-voltage density) and QE (quantum efficiency) characteristics is performed. The results show CBTS as the best HTL for Cs2BiAgI6 with all eight ETLs used in this work, resulting in a power conversion efficiency (PCE) of 19.99%, 21.55%, 21.59%, 17.47%, 20.42%, 21.52%, 14.44%, 21.43% with PCBM, TiO2, ZnO, C60, IGZO, SnO2, CeO2, WS2, respectively. The proposed strategy may pave the way for further design optimization of lead-free double perovskite solar cells.

A Review of Applications, Prospects, and Challenges of Proton-Conducting Zirconates in Electrochemical Hydrogen Devices.

In the future, when fossil fuels are exhausted, alternative energy sources will be essential for everyday needs. Hydrogen-based energy can play a vital role in this aspect. This energy is green, clean, and renewable. Electrochemical hydrogen devices have been used extensively in nuclear power plants to manage hydrogen-based renewable fuel. Doped zirconate materials are commonly used as an electrolyte in these electrochemical devices. These materials have excellent physical stability and high proton transport numbers, which make them suitable for multiple applications. Doping enhances the physical and electronic properties of zirconate materials and makes them ideal for practical applications. This review highlights the applications of zirconate-based proton-conducting materials in electrochemical cells, particularly in tritium monitors, tritium recovery, hydrogen sensors, and hydrogen pump systems. The central section of this review summarizes recent investigations and provides a comprehensive insight into the various doping schemes, experimental setup, instrumentation, optimum operating conditions, morphology, composition, and performance of zirconate electrolyte materials. In addition, different challenges that are hindering zirconate materials from achieving their full potential in electrochemical hydrogen devices are discussed. Finally, this paper lays out a few pathways for aspirants who wish to undertake research in this field.

Recent Progress in Nanostructured Smart Drug Delivery Systems for Cancer Therapy: A Review.

Traditional treatment approaches for cancer involve intravenous chemotherapy or other forms of drug delivery. These therapeutic measures suffer from several limitations such as nonspecific targeting, poor biodistribution, and buildup of drug resistances. However, significant technological advancements have been made in terms of superior modes of drug delivery over the last few decades. Technical capability in analyzing the molecular mechanisms of tumor biology, nanotechnology─particularly the development of biocompatible nanoparticles, surface modification techniques, microelectronics, and material sciences─has increased. As a result, a significant number of nanostructured carriers that can deliver drugs to specific cancerous sites with high efficiency have been developed. This particular maneuver that enables the introduction of a therapeutic nanostructured substance in the body by controlling the rate, time, and place is defined as the nanostructured drug delivery system (NDDS). Because of their versatility and ability to incorporate features such as specific targeting, water solubility, stability, biocompatibility, degradability, and ability to reverse drug resistance, they have attracted the interest of the scientific community, in general, and nanotechnologists as well as biomedical scientists. To keep pace with the rapid advancement of nanotechnology, specific technical aspects of the recent NDDSs and their prospects need to be reported coherently. To address these ongoing issues, this review article provides an overview of different NDDSs such as lipids, polymers, and inorganic nanoparticles. In addition, this review also reports the challenges of current NDDSs and points out the prospective research directions of these nanocarriers. From our focused review, we conclude that still now the most advanced and potent field of application for NDDSs is lipid-based, while other significantly potential fields include polymer-based and inorganic NDDSs. However, despite the promises, challenges remain in practical implementations of such NDDSs in terms of dosage and stability, and caution should be exercised regarding biocompatibility of materials. Considering these aspects objectively, this review on NDDSs will be particularly of interest for small-to-large scale industrial researchers and academicians with expertise in drug delivery, cancer research, and nanotechnology.