Dresden 2026 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 8: Materials for the Storage and Conversion of Energy II

MM 8.6: Vortrag

Montag, 9. März 2026, 17:15–17:30, SCH/A216

Interplay of Dynamic Defects and Ultrafast Carrier Dynamics in Lead-Free Double Oxide Perovskites Toward Stable, High- Performance Photovoltaics — •Manasa Gattavadi Basavarajappa, Arijeet Sarangi, and Sudip Chakraborty — Harish-Chandra Research Institute, Chhatnag Road, Jhunsi, Prayagraj - 211019, India

Oxide-based double perovskites are gaining increasing attention as stable and environmentally benign alternatives to halide perovskites in photovoltaic and optoelectronic devices. Their structural versatility and chemical flexibility open pathways for fine-tuning both electronic and lattice properties, yet their carrier dynamics and defect behavior remain less understood. In this work, we investigate these aspects using a combination of first principles calculations and advanced simulation techniques. Non-adiabatic molecular dynamics is employed to capture ultrafast carrier relaxation and to quantify the role of electron*phonon coupling in determining charge transport and recombination lifetimes. The results highlight efficient charge separation and suppressed nonradiative recombination channels, which are essential for high photovoltaic efficiency. To establish the dynamical stability of the materials, we carry out a phonon-based symmetry analysis that confirms the absence of imaginary modes and reveals the interplay between structural distortions and vibrational spectra. In parallel, we explore the formation and dynamic evolution of intrinsic point defects through defect-mediated molecular dynamics simulations.

Keywords: double oxide perovskites; non-adiabatic molecular dynamics; non-adiabatic coupling; spectral density; phonon