Efficient nitrogen fixation under ambient conditions is an exigent task in both basic research and industrial applications. Recently, reduction of N2 to NH3 based on photocatalysis and/or electrocatalysis offers a possible route to the typical Haber–Bosch process. However, achieving a high yield of N2 reduction reaction (NRR) is still a challenging goal because of the limitations of efficient catalysts. Herein, we propose a photoelectrochemical NRR route based on the rational design of MoS2@TiO2 semiconductor nanojunction catalysts through a facile hydrothermal synthetic method. The developed MoS2@TiO2 photocathode attains a high NH3 yield rate (1.42 × 10–6 mol h–1 cm–2) and a superhigh faradaic efficiency (65.52%), which is the highest record to the best of our knowledge. Moreover, MoS2@TiO2 exhibits high stability over 10 consecutive reaction cycles. Therefore, this work demonstrates an effective NRR photoelectrocatalyst and results in a breakthrough in the low faradaic efficiency because of the interfacial electronic coupling and synergistic effects between the MoS2 and TiO2 components.

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Ammonia is the main precursor for the production of fertilizers, a hydrogen energy carrier and an emerging clean fuel that plays a crucial role in sustaining life on the globe.

Hierarchical CoFe-LDH@g-C3N4 heterostructures have been synthesized via a facile and easily scalable in situ solvothermal method for efficient overall water splitting.

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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.

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