The anti-distortive polaron as an alternative mechanism for lattice-mediated charge trapping.

ABSTRACT: Polarons can naturally form in materials from the interaction of extra charge carriers with the atomic lattice. Ubiquitous, they are central to various phenomena such as high-T_c superconductivity, electrochromism, photovoltaics, photocatalysis or ion batteries. However, polaron formation remains poorly understood and mostly relies on historical models such as Landau-Pekar, Fröhlich, Holstein or Jahn-Teller polarons. Here, from advanced first-principles calculations, we show that the formation of intriguing medium-sized polarons in WO₃ does not fit with traditional models but instead arises from the local undoing of distortive atomic motions inherent to the pristine phase, which lowers the bandgap through dynamical covalency effects and drives charge trapping. We intro

SUBMITTER: Hassani H 

PROVIDER: S-EPMC11830791 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature