Transversal Halide Motion Intensifies Band-To-Band Transitions in Halide Perovskites.

ABSTRACT: Despite their puzzling vibrational characteristics that include strong signatures of anharmonicity and thermal disorder already around room temperature, halide perovskites (HaPs) exhibit favorable optoelectronic properties for applications in photovoltaics and beyond. Whether these vibrational properties are advantageous or detrimental to their optoelectronic properties remains, however, an important open question. Here, this issue is addressed by investigation of the finite-temperature optoelectronic properties in the prototypical cubic CsPbBr₃ , using first-principles molecular dynamics based on density-functional theory. It is shown that the dynamic flexibility associated with HaPs enables the so-called transversality, which manifests as a preference for large halide displace

SUBMITTER: Gehrmann C 

PROVIDER: S-EPMC9165501 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature