Título del libro: 2018 15th International Conference On Electrical Engineering, Computing Science And Automatic Control, Cce 2018
Título del capítulo: 12 Possible Orientations of organic Formamidinium cation and its structural analysis by First Principles calculations using Van der Waals-Density functional Theory
VELUMANI SUBRAMANIAM;
Autores externos:
Idioma:
Inglés
Año de publicación:
2018
Palabras clave:
Automation; Calculations; Computation theory; Control theory; Crystal structure; Iodine compounds; Layered semiconductors; Lead compounds; organic-inorganic materials; Perovskite; Perovskite solar cells; Positive ions; Process control; Van der Waals forces; Calculation results; FAPbI3; First-principle density-functional theories; First-principles calculation; Perovskite crystal structure; Structural behaviors; Van der Waals interaction; Van Der Waals interactions; Density functional theory
Resumen:
Formamidinium lead iodide (FAPbI3) is a promising and low-cost alternative absorber material in the organic-inorganic perovskites solar cells area. Recently, the theoretical study has been widely used to understand the mechanism behind the structural and phase change in the perovskite crystal structure. In this work, we systematically performed the first principle density functional theory calculations (DFT) using van der Waals (vdW) interaction (Tkatchenko-Scheffler scheme, TS) for 12 possible orientations of organic Formamidinium (FA) cation use as basis of xy, yz, xz plane (each plane has 4 possible orientation) in the cubic cage in order to investigate the structural behavior of FAPbI3 perovskites. Here, the theoretically obtained calculation result shows a similar trend in the lattice parameters, distribution of the electron density difference (EDD), total energy, unit cell volume and the displacement of iodide atoms for all possible 12 orientations of FA cation. © 2018 IEEE.
Entidades citadas de la UNAM:
ISBN:
9781538670323
Editorial:
Institute of Electrical and Electronics Engineers Inc.
