The Role of Hydrogen and Oxygen Interstitial Defects in Crystalline Si cells: Mechanism of Device Degradation in Humid Environment
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant hydrolysis and metal ion migration. Among these mechanisms, the role of water-derived hydrogen and oxygen interstitial defects represents an underexplored yet fundamental degradation pathway. This study employs density functional theory and quantum transport theory to investigate hydrogen and oxygen interstitial defects as a novel perspective for understanding MID mechanisms. Results reveal that neutral hydrogen interstitials at bond-center sites exhibit low diffusion barriers (0.96 eV) and act as deep-level recombination centers, while oxygen interstitials face higher diffusion barriers (2.2 eV) with limited trapping capability. Device simulations demonstrate that hydrogen defects cause substantially more pronounced photovoltaic current degradation through enhanced non-radiative recombination. Critically, under humid conditions, hydrogen from water molecules readily penetrates silicon lattices forming active recombination centers, while oxygen incorporation remains kinetically limited with negligible impact. This interstitial defect perspective provides novel understanding of MID mechanisms, explaining why moisture exposure primarily degrades silicon solar cells through hydrogen rather than oxygen incorporation, offering fundamental insights for developing targeted mitigation strategies.