Akademik Veri Yönetim Sistemi
19th International Nanoscience and Nanotechnology Conference (NanoTR-19), Ankara, Türkiye, 27 - 29 Ağustos 2025, ss.165, (Özet Bildiri)
Addressing this increasing need sustainably necessitates a shift toward renewable energy sources. Over the past decade, halide perovskites have garnered
significant interest in the field of photovoltaics due to their adjustable bandgap, strong light-harvesting ability, high charge carrier mobility, low
recombination losses, and the advantage of low-cost solution-based fabrication. By refining the perovskite composition, controlling crystal nucleation and
growth processes, and optimizing the solar cell's layered architecture, the power conversion efficiency (PCE) has improved dramatically. Strain
engineering, widely recognized in semiconductor physics, offers a powerful means of tuning optoelectronic characteristics. However, the influence of
strain on halide perovskites, especially regarding their photovoltaic potential, remains a subject of ongoing research. In this context, we performed first-
principles calculations to examine how strain, ranging from -5% (compressive) to +5% (tensile), affects the structural, electronic, elastic, and optical
behavior of CsSiF3. Our results confirm that CsSiF3 is both thermodynamically and mechanically stable across this strain range, as evidenced by negative
formation enthalpy values extending up to +5% strain. This study introduces CsSiF3 as a novel, silicon-based halide perovskite absorber and evaluates its
application in a solar cell structure consisting of FTO/ Cd0.5Zn0.5S / CsSiF3 / MoO3 / Au. Using SCAPS-1D simulations, we conducted a detailed
performance analysis of the absorber along with its electron transport layer (ETL) and hole transport layer (HTL). The ETL and HTL materials are critical
in charge extraction and minimizing recombination losses. Band structure calculations reveal that CsSiF3 possesses a direct bandgap of approximately
1.244 eV, which is ideal for efficient solar energy absorption. The total density of states (TDOS) and charge density difference maps highlight the pivotal
role of silicon atoms in facilitating charge distribution and light interaction within the material. Our simulations indicate that the application of +4% tensile
strain yields the most favorable performance, resulting in a power conversion efficiency of 27.23%, an open-circuit voltage (Voc) of 0.778V, a short-circuit
current density (Jsc) of 41.19 mA/cm2, and a fill factor (FF) of 84.85%. These results demonstrate that tensile strain significantly enhances the photovoltaic
properties of CsSiF3, positioning it as a strong candidate for future lead-free perovskite solar cell technologies.
Acknowledge: This study is supported by Gazi University BAP Projects with no FKA-2025-9955