Proceedings of nanoGe Fall Meeting 2021 (NFM21)
DOI: https://doi.org/10.29363/nanoge.nfm.2021.103
Publication date: 23rd September 2021
Halide perovskite (HaP) materials have attracted great scientific interest in the past years, which is in part because of their unique combination of properties. Specifically, these systems show various fascinating physical properties revolving around their apparent electronic-structure and optical characteristics that are concurrent with finite-temperature lattice-dynamical properties that are very unusual for technologically useful semiconductors. Here, I will present our most recent theoretical findings obtained by means of molecular dynamics based on density-functional theory of the all-inorganic HaP material CsPbBr3. It will be shown that at finite temperature, the HaP structure favors atomic displacements perpendicular to the inorganic network, so-called transversal displacements, over longitudinal ones. The resulting high degree of transversality in HaP materials provides them with favorable optoelectronic properties at finite temperature, such as narrow energy distributions of electronic states, which has important implications for optical, transport and defect characteristics. These findings are contrasted with results obtained for the case of PbTe, a material that shares certain key properties with CsPbBr3, but due to its structure cannot allow for transversality, and thus is shown to exhibit less favorable optoelectronic properties at finite temperature. It is concluded that the simple concept of transversality may guide and support material design strategies for alternative compounds with favorable optoelectronic properties.
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