Organic Molecule Orientations and Rashba–Dresselhaus Effect in α-Formamidinium Lead Iodide
| Autor: | Wiwittawin Sukmas, Akkarach Sukserm, Thiti Bovornratanaraks, Teerachote Pakornchote, Udomsilp Pinsook, Prutthipong Tsuppayakorn-aek |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Coupling
chemistry.chemical_classification Materials science Iodide Pair distribution function 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy Formamidinium chemistry Chemical physics Thermal Molecule Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Perovskite (structure) |
| Zdroj: | The Journal of Physical Chemistry C. 123:16508-16515 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.9b02140 |
| Popis: | The crucial role played by the organic molecular cation in hybrid organic–inorganic perovskite has been a challenging subject of discussion. Effects of the organic cation on a cubic perovskite structure of formamidinium lead iodide (FAPI) were investigated deploying the state-of-the-art density functional theory including the spin–orbit coupling (SOC). Equipped with Euler’s rotations, energy landscapes corresponding to the different orientations of formamidinium (FA) cation were calculated. From the energy landscapes, the flipping energy barriers are interpreted to be thermal agitations required to flip over for FA. The highest energy barrier is 24.7 meV, which is equivalent to T ∼ 286 K, the temperature over which the FA molecules are randomly oriented. In addition, we found a relatively lowest energy structure when the FA is rotated by (ϕ, θ, ψ) = (90°, 60°, 45°). From the structural optimization, the I–Pb–I becomes angled with less than 180°. The H–I pair distribution function of this configuration sho... |
| Databáze: | OpenAIRE |
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