Publication date: 17th February 2025
In recent dates, zero-dimensional (0D) perovskites have emerged as promising candidates for next-generation LEDs due to their unique photophysical properties such as high photoluminescence quantum yields (PLQY), large stokes shifts, and tunable emission wavelengths based on self-trapped exciton (STE) emission.1 Unlike their higher-dimensional counterparts, 0D perovskites consist of isolated metal halide clusters, which contribute to their exceptionally high exciton binding energies and pronounced quantum confinement of charge carriers. Starting from prototypical Pb-based A4PbX6 structure, the transition to (M = Bi3+, Sb3+, Mn2+ and In3+, A= Cs+or organic cation) have caught special attention due to their localization of carries within individual metal-centered octahedra or tetrahedra. The structural distortion, electron phonon coupling plays a significant role in the emission behavior of these sytems.2 To deepen the understanding, it is crucial to explore the structure-photophysical property correlation in these types of system which is lacking in the recent literature. In this talk, I will emphasize about the underlying origins of STE based emission mechanism of 0D-perovskite system using density functional theory (DFT) luminescence behavior. I will explore the effects in emission properties by tuning different spacer cation3 and tuning the structure by strain engineering. Finally, we elucidate a general understanding of STE-based emission, emphasizing the structure-property relationship governed by strain and cation engineering offering valuable strategies for designing materials with enhanced performance in light-emitting applications.
Dhritismita Sarma acknowledge the Prime Minister Research Fellowship (PMRF) for funding. Arup Mahata acknowledges the Science and Engineering Research Board (SERB, SRG/2023/002577) and Indian Institute of Technology (IIT) Hyderabad (Seed Grant SG/IITH/F301/2022-23/SG-145) for funding. Part of the simulations was carried out using the Param Seva facility under the National Supercomputing Mission of India at IIT Hyderabad.
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