This paper presents the design and simulation of a high-efficiency, environmentally friendly thin-film solar cell based on a Cu 2 MnSnSe 4 (CMTSe) absorber integrated with a SnS 2 buffer layer, a MoSe 2 interfacial layer, and an Al-doped ZnO (AZO) window layer. The substitution of conventional toxic CdS or Cd 0.4 Zn 0.6 S buffer layers with SnS 2 yields superior lattice matching, higher optical transparency, and reduced interface recombination, thereby enhancing short-circuit current density ( J sc ) and overall device performance. Unlike previous studies that treated MoSe 2 as an unintentional byproduct, this work deliberately incorporates MoSe 2 as an engineered interfacial layer to improve open-circuit voltage ( V oc ), fill factor ( FF ), and efficiency by passivating defects and optimizing band alignment. The simulated device achieves a remarkable efficiency of 33.6%, significantly outperforming earlier CMTSe-based structures (25%–28%). A comprehensive parametric study was conducted to examine the effects of layer thickness, band gap, doping concentration, and defect density on device performance. The results reveal that an optimized MoSe 2 thickness and moderate acceptor concentration substantially enhance carrier transport while minimizing recombination losses. Although variations in SnS 2 buffer thickness show limited influence on J sc , slightly thicker layers improve current extraction. Conversely, the AZO window thickness strongly affects J sc , with thinner layers enabling higher photon transmission. External Quantum Efficiency ( EQE ) analysis confirms that the SnS 2 /MoSe 2 interface combination facilitates superior photocarrier generation and collection compared to conventional configurations. Overall, this study demonstrates the synergistic role of SnS 2 and MoSe 2 in boosting the photovoltaic performance of CMTSe-based devices and provides valuable design insights for developing safer, cost-effective, and high-efficiency thin-film solar cells.
Present study addresses critical knowledge gaps by systematically studying the ground state structural, electronic, photocatalytic, mechanical and optical, characteristics of RbCdX 3 (X = F, Cl, Br) halide perovskites via first-principles calculations. The ground state formation energy and elastic tensor analysis establish that the compounds are mechanically and energetically stable. The calculated band structure reveals that all the structures exhibit indirect bandgap characteristics and values of 5.53, 3.87, and 2.77 eV for the RbCdF 3 , RbCdCl 3 and RbCdBr 3 structures, respectively. The bonding character of different interatomic bonds is explained by Mulliken and −pCOHP analysis. The calculated redox potentials indicate that RbCdCl 3 and RbCdBr 3 structures are suitable as photocatalysts for water separation and the degradation of environmental contaminants. The estimated various elastic parameters indicate that all the materials are elastically ductile, soft, and anisotropic, with high machinability, highlighting their mechanical robustness for practical applications. Phonon dispersion analysis indicates that RbCdF 3 and RbCdBr 3 exhibit dynamical stability, whereas RbCdCl 3 is dynamically unstable. The overlap between the acoustic and low-frequency optical phonon modes in the RbCdF 3 and RbCdBr 3 compounds is linked to reduced thermal conductivity and enhanced transport properties. Optical properties with strong absorption in the UV region and high transparency in the visible region, indicate potential for optical applications such as window materials and UV absorbers. This detailed investigation highlights the opportunities of RbCdX 3 (X = F, Cl, Br) perovskites in optoelectronic and photocatalytic devices, providing the groundwork for future experimental and theoretical studies.
Lithium-oxygen batteries (LOBs) have gained significant interest due to their ultra-high theoretical energy density (3458 Wh kg−1), abundant oxygen supply, and low environmental footprint. Despite this potential, practical application and commercialization remain limited by rapid capacity fading, electrolyte degradation, lithium anode instability, and cathode corrosion. This review provides a critical assessment of these challenges and the strategies developed to address them. We examine the four principal electrolyte systems used in LOBs, specifically aqueous, aprotic (non-aqueous), hybrid, and solid-state electrolytes. Fundamental reaction mechanisms, as well as the structure and properties of discharge products, such as lithium superoxide (LiO2), lithium peroxide (Li2O2), and lithium hydroxide (LiOH) in LOBs, are discussed. The roles of lithium salts, electrode materials, and functional additives, ranging from immobile heterogeneous catalysts to mobile redox mediators, are further analyzed. The review also expands on the contamination effects of H2O, CO2, and N2 in aprotic systems. Particular emphasis is placed on emerging semiconductor photocathodes and electrolyte systems, including room-temperature ionic liquids (RTILs), RTIL-based mixed solvents, solvated ionic liquids, and inorganic molten salts, which offer unique advantages in terms of safety, conductivity, and electrochemical stability. Finally, we highlight the use of multinuclear magic-angle spinning (MAS) nuclear magnetic resonance (NMR) approaches (6,7Li,1H,13C, and17O) and advanced 2D homonuclear and heteronuclear correlation NMR techniques to investigate the evolution of electrochemical and decomposition products during galvanostatic cycling.
This study describes the facile fabrication of microcrystalline cellulose (MCC) from Gigantochloa scortechinii bamboo fibres serving as an electron mediator for Ag2CO3 photocatalyst. Comprehensive characterization techniques were used to illustrate the successful integration of Ag2CO3 onto MCC surfaces. The SEM images revealed homogeneous distribution of tiny rod-shaped Ag2CO3 nanoparticles on MCC’s surfaces. Moreover, XRD verified phase-pure Ag2CO3 with crystallinity > 70%, while the PL spectroscopy demonstrated suppressed emission intensity for MCC-Ag2CO3 and band gap narrowed from 2.8 to 2.6 eV. As shown by the band gap and PL analyses, the enhanced performance was ascribed to the remarkable rapid separation of electron and holes charge carriers, ease of electron migration, while highlighting the presence of MCC as electron mediators in the composite photocatalyst. The paracetamol (PCM) was used as targeted pollutant for the photocatalytic evaluations assisted by a relatively low UVC light intensity (9 W). With a rate constant of 9.4 × 10−3 min−1, which was 1.5 times higher than that of pure Ag2CO3, the MCC-Ag2CO3 reached a notable 82% percentage of degradation under normal conditions. From DFT calculation, the MCC-Ag2CO3 shows orbital hybridization, reducing band gap and recombination while boosting charge separation via conductive channels and localized mid-gap states. The reactivity was dominated by photogenerated holes, followed by superoxide radical anions and hydroxyl radicals (hvb+ >•O2− >•OH) and the degradation was sustained with > 50% efficiency over five consecutive cycles.
