Band-Gap Tunability in Anharmonic Perovskite-Like Semiconductors Driven by Polar Electron-Phonon Coupling.

ABSTRACT: The ability to finely tune optoelectronic properties in semiconductors is crucial for the development of advanced technologies, ranging from photodetectors to photovoltaics. In this work, we propose a novel strategy to achieve such tunability by utilizing electric fields to excite low-energy polar optical phonon modes, which strongly couple to electronic states in anharmonic semiconductors. We conducted a high-throughput screening of over 10,000 materials, focusing on centrosymmetric compounds with imaginary polar phonon modes and suitable band gaps, and identified 310 promising candidates with potential for enhanced optoelectronic tunability. From this set, three perovskite-like compounds─Ag₃SBr, BaTiO₃, and PbHfO₃─were selected for in-depth investigation

SUBMITTER: Benitez P 

PROVIDER: S-EPMC12532205 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature