Evaluating the influence of novel charge transport materials on the photovoltaic properties of MASnI3 solar cells through SCAPS-1D modelling

In recent decades, substantial advancements have been made in photovoltaic technologies, leading to impressive power conversion efficiencies (PCE) exceeding 25% in perovskite solar cells (PSCs). Tin-based perovskite materials, characterized by their low band gap (1.3 eV), exceptional optical absorption and high carrier mobility, have emerged as promising absorber layers in PSCs. Achieving high performance and stability in PSCs critically depends on the careful selection of suitable charge transport layers (CTLs). This research investigates the effects of five copper-based hole transport materials and two carbon-based electron transport materials in combination with methyl ammonium tin iodide (MASnI(3)) through numerical modelling in SCAPS-1D. The carbon-based CTLs exhibit excellent thermal conductivity and mechanical strength, while the copper-based CTLs demonstrate high electrical conductivity. The study comprehensively analyses the influence of these CTLs on PSC performance, including band alignment, quantum efficiency, thickness, doping concentration, defects and thermal stability. Furthermore, a comparative analysis is conducted on PSC structures employing both p-i-n and n-i-p configurations. The highest-performing PSCs are observed in the inverted structures of CuSCN/MASnI(3)/C-60 and CuAlO2/MASnI(3)/C-60, achieving PCE of 23.48% and 25.18%, respectively. Notably, the planar structures of Cu2O/MASnI(3)/C-60 and CuSbS2/MASnI(3)/C-60 also exhibit substantial PCE, reaching 20.67% and 20.70%, respectively.