First-Principles Thermodynamics of CsSnI₃.

ABSTRACT: CsSnI₃ is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relative thermodynamic stability between the two structures with a first-principles sampling of the CsSnI₃ finite-temperature phase diagram, discovering how it is driven by anomalously large quantum and anharmonic ionic fluctuations. Thanks to a comprehensive treatment of anharmonicity, the simulations deliver a remarkable agreement with known experimental data for the transition temperatures of the orthorhombic, rhombohedral, and cubic perovskite structures and the thermal expansion coefficient. We disclose how the perovsk

SUBMITTER: Monacelli L 

PROVIDER: S-EPMC9979598 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature