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Solar cells have become the centre of academic research in recent times, primarily owing to their ability to generate cost-effective and environmentally friendly sustainable energy on a commercial and industrial level. In this study, we propose the initiation of a research attempt focused on polymer solar cells that employ PBDB-T/ITIC as the active material. To facilitate this investigation, we have employed SCAPS-1D, a robust simulation program widely recognized for its effectiveness in the field. The objective of this study is to enhance the efficiency of a polymer solar cell composed of PBDB-T/ITIC as the absorber, P3HT as the Hole Transport Layer (HTL), and WS2 as the Electron Transport Layer (ETL) through the utilization of SCAPS simulation techniques. By systematically manipulating various parameters within the SCAPS device simulator, we have successfully incorporated the impact of temperature, thickness, defect density, and metal contacts on key performance parameters such as Open Circuit Voltage (Voc), Short Circuit Current density (Jsc), Fill Factor (FF), and Power Conversion Efficiency (PCE). We have developed a novel polymer-based solar cell utilizing the PBDB-T/ITIC material, which exhibits enhanced efficiency, improved temperature stability, and reduced environmental impact. The findings of our study may have the potential to assist the thin-film photovoltaic industry in the development of economically feasible and highly efficient polymer based solar cells.

The current investigation employs first‐principles DFT (density functional theory) calculations to examine the influence of transition metal replacements on the structural, thermodynamic, and thermoelectric properties of Cu‐based chalcogenides TMCu3Se4 (TM = Nb/Ta/V). The PBE‐generalized gradient approximation (GGA) model is utilized to compute the fundamental properties of Cu‐based chalcogenides under study. A thorough examination of the energy band structures indicates that these chalcogenides are semiconductor compounds with indirect energy bandgaps. We can infer from the calculated energy band structures that the bandgap values are 1.67, 1.77, and 1.05 eV for NbCu3Se4, TaCu3Se4, and VCu3Se4, respectively. The ZTe$$ {\mathrm{ZT}}_e $$ values for NbCu3Se4, TaCu3Se4, and VCu3Se4 are 0.661, 0.998, and 0.996, respectively. These values make them highly appropriate for usage in thermoelectric (TE) devices. The thermoelectric characteristics of pyrochlore oxides TMCu3Se4 (TM = Nb/Ta/V) suggest that these materials have promising potential for energy‐related applications. The analyzed thermodynamic properties demonstrate that the Cu0based chalcogenide materials TMCu3Se4 (TM = Nb/Ta/V) exhibit a notable level of thermal stability. [ABSTRACT FROM AUTHOR]

CeO2 thin film-based devices have become hot favorite candidates for researchers due to the outstanding characteristics of ceria such as memory storage materials, high oxygen storage capacity, excellent chemical and thermal stability, high transparency in visible region and highly tunable energy band structures. Developing suitable materials for industrial uses like optoelectronic and thermoelectric devices is the primary goal of researchers in the field of renewable energy. Herein, we have investigated the optical, thermoelectric and thermodynamic properties of CeO2 and CeO2+VO as promising candidates for energy applications using first-principles calculations. We can observe significant absorption of incident photons by CeO2 and CeO2+VO near UV region. The highest peaks of the ε2(ω) are present around 3.7eV in spin ↑ channel, however, in spin ↓ channel, the highest peaks of the ε2(ω) are present around 3.5eV. The most intense peaks that emerge are due to the transitions of O[2p4] to Ce [4f1]. The investigated values of n(ω) reveal that CeO2 and CeO2+VO are active optical materials. CeO2 and CeO2+VO reflect a negligible number of incident photons (∼20%) in the entire energy range. The positive value of the S shows that the CeO2 under study is p-type semiconductor, while CeO2+VO is n-type semiconductor as its S value is negative. The S values for CeO2 are close to the established standard. As a result, CeO2 is a viable thermoelectric material for use in devices. The figure of merit (ZT) spectra reveals that CeO2 (ZT=1.01) is a more capable candidate for thermoelectric materials compared to CeO2+VO (ZT=0.14). The investigated thermodynamic parameters reveal that CeO2 and CeO2+VO are dynamically stable compounds. [ABSTRACT FROM AUTHOR]

The properties of La2Sn2O7 have been studied by employing density functional theory with the GGA-PBE exchange-correlation functional. This research mainly focused on the essential physical characteristics of the La2Sn2O7 under the application of hydrostatic pressure. Our findings indicate that La2Sn2O7 remains in its cubic phase under all the pressures. The bandgap value increases and shifts toward the UV region. The density of states demonstrates the PDOS and TDOS under the variation of different pressures. The optical properties of La2Sn2O7 have been thoroughly studied up to the 40 eV energy range. The La2Sn2O7 absorbs maximum photons in the UV regions. The La2Sn2O7 demonstrates mechanical stability and behaves as ductile material under high applied pressure. The thermodynamic properties demonstrate the phonon band dispersion and phonon DOS under different pressures. As pressure rises, the melting and Debye temperatures rise as well. According to the research, cubic La2Sn2O7 is suitable for photovoltaic applications. [ABSTRACT FROM AUTHOR]