Computational Study on Impact of Multifaceted Anchoring Ligands on CsPbI<sub>3</sub> Perovskite Quantum Dots
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In developing high-performance CsPbI3 perovskite quantum dots (PQDs) for photovoltaic applications, stability and charge transport are challenging due to surface defects and phase instability. Various ligands have been employed in PQD synthesis to address these issues. Long-chain ligands stabilize the black phase but suppress charge transport, necessitating shorter ligands. However, it often leads to surface defects and transitions to the undesired orthorhombic phase, compromising performance. Therefore, balancing conductivity and stability through effective ligand exchange remains a challenge. This study employs density functional theory calculations to investigate the impact of 2-thiophenemethylammonium iodide (ThMAI) ligands in enhancing PQD stability and performance. Our study highlights the crucial role of ThMAI ligands in defect passivation and structural stabilization, offering a promising strategy for improving the stability and performance of high-voltage PQD-based devices.