Role of Cations on the Electronic Transport and Optical Properties of Lead-Iodide Perovskites
| Autor: | Mohamed Madjet, Fedwa El-Mellouhi, Golibjon Berdiyorov, Marcelo A. Carignano, Ali Kachmar |
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| Rok vydání: | 2016 |
| Předmět: |
Condensed matter physics
Chemistry Non-equilibrium thermodynamics 02 engineering and technology Dielectric 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials symbols.namesake Molecular dynamics Polarization density General Energy Chemical physics symbols Density functional theory Physical and Theoretical Chemistry van der Waals force 0210 nano-technology Single crystal Perovskite (structure) |
| Zdroj: | The Journal of Physical Chemistry C. 120:16259-16270 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.6b01818 |
| Popis: | Using density functional theory in combination with the nonequilibrium Green’s function formalism we study the role of organic (methylammonium, MA) and inorganic (cesium, Cs) cations on the electronic transport and optical properties of single crystal lead-iodide perovskite. Both dispersive interactions (i.e., van der Waals interactions) and spin–orbit coupling are taken into account in describing the properties of the considered systems. Despite sizable difference in the lattice parameters and the electric polarization of the system, both MAPbI3 and CsPbI3 show similar electronic transport properties. A small difference in the transmission originates from the variations of the electrostatic potential along the electronic transport direction. These two samples also exhibit similar optical and dielectric properties when they are in the same crystalline phase. Our finite temperature first-principles molecular dynamics simulations in combination with static density functional theory calculations also reveal ... |
| Databáze: | OpenAIRE |
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