Interfacial defect and band alignment effects in AgTaS 3 thin-film solar cells: a SCAPS-1D study

Abstract Recent SCAPS-1D studies have examined specific AgTaS 3 -based solar cell architectures; however, systematic evaluation of transport layer selection and interfacial defect sensitivity for AgTaS 3 absorbers remains limited. In this work, a steady-state numerical analysis of AgTaS 3 thin-film solar cells is performed using SCAPS-1D to investigate the influence of absorber thickness, doping concentration, bulk and interface defect densities, and band alignment with multiple electron and hole transport materials. The results indicate that device performance is strongly governed by interfacial recombination and band offsets. SnS 2 and MoO 3 emerge as favorable selective contacts under optimized alignment conditions. Under highly idealized assumptions—including low defect densities and near-optimal interface properties—the simulated structure approaches a power conversion efficiency (PCE) exceeding 29%. This value represents a theoretical upper bound within the SCAPS framework rather than an experimentally demonstrated efficiency. The study provides parameter-sensitivity insights and identifies critical interface constraints for the practical development of AgTaS 3 -based photovoltaic devices.