Publication date: 8th July 2026
Metal halide perovskites, either in 2D, 3D or nanocrystal form, have emerged as leading materials for next-generation light-emitting technologies owing to their exceptional optoelectronic properties. However, their performance is strongly influenced by local structural disorder and finite-temperature effects, which are often overlooked in conventional crystalline descriptions [1]. In this contribution, we present a first-principles framework that explicitly incorporates anharmonic thermal fluctuations, electron-phonon coupling, and local symmetry breaking to investigate the electronic and optical properties of halide perovskites [2,3]. Our framework relies on the special displacement method that provides an efficient platform for unified anharmonic electron-phonon calculations in complex systems, without relying on molecular dynamics [4,5]. We demonstrate how intrinsic disorder and thermal effects modify band structures, carrier dynamics, and light-emission characteristics, providing a microscopic understanding of experimentally observed optical phenomena [2,3,5]. Extensions of this approach to emerging antiperovskite and superionic materials reveal a similarly important role of local disorder in determining their optoelectronic and transport response [6]. Our results highlight local disorder as a fundamental design parameter for the development of next-generation light-emitting materials.
We acknowledge support from the Cyprus Research and Innovation Foundation through the RESTART Programme under Project EPICAL (Grant No. VISION ERC-PATH 2/0525/0019).
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