English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Halide perovskites are strongly influenced by large amplitude anharmoniclattice fluctuations at room temperature. We develop a tight binding model fordynamically disordered MAPbI$_3$ based on density functional theory (DFT)calculations to calculate electronic structure for finite temperature crystalstructures at the length scale of thermal disorder and carrier localization.The model predicts individual Hamiltonian matrix elements and band structureswith high accuracy, owing to the inclusion of additional matrix elements anddescriptors for non-Coulombic interactions. We apply this model to electronicstructure at length and time scales inaccessible to first principles methods,finding an increase in band gap, carrier mass, and the sub-picosecondfluctuations in these quantities with increasing temperature as well as theonset of carrier localization in large supercells induced by thermal disorderat 300 K. We identify the length scale $L^*= 5$ nm as the onset of localizationin the electronic structure, associated with associated with decreasing bandedge fluctuations, increasing carrier mass, and Rashba splitting approachingzero.

Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI3 described by a first-principles based tight-binding model