Memorias de investigación
Artículos en revistas:
Modeling of thermal effect on the electronic properties of photovoltaic perovskite CH3NH3PbI3: the case of tetragonal phase
Año:2016
Áreas de investigación
  • Ingeniería eléctrica, electrónica y automática
Datos
Descripción
Hybrid organic-inorganic perovskites are semiconductors with disordered structures and remarkable properties for photovoltaic applications. Many theoretical investigations have attempted to obtain structural models of the high-temperature phases, but most of them are focused on the mobility of organic components and their implications in material properties. Herein we propose a set of geometric variables to evaluate the conformation of the inorganic framework at each phase of methylammonium lead iodide perovskite. We show that the analysis of these variables is required to ensure consistent structural models of the tetragonal phase. We explore the theoretical ingredients needed to achieve good models of this phase. Ab initio molecular dynamic simulation, under canonical ensemble at the experimental unit cell volume, leads to representative states of the phase. Under this scheme, PBE and van der Waals density functional approaches provide similar models of the tetragonal phase. We find that this perovskite has a highly mobile inorganic framework due to the thermal effect regardless of movement of the organic cations. Consequently, the electronic structure shows significant movements of the bands with large bandgap variations.
Internacional
Si
JCR del ISI
Si
Título de la revista
Journal of Physical Chemistry C
ISSN
1932-7447
Factor de impacto JCR
4,835
Información de impacto
Volumen
120
DOI
10.1021/acs.jpcc.6b01013
Número de revista
15
Desde la página
7976
Hasta la página
7986
Mes
SIN MES
Ranking
Esta actividad pertenece a memorias de investigación
Participantes
Grupos de investigación, Departamentos, Centros e Institutos de I+D+i relacionados
  • Creador: Grupo de Investigación: Silicio y Nuevos Conceptos para Células Solares
  • Departamento: Física Aplicada a Las Ingenierías Aeronáutica y Naval
  • Centro o Instituto I+D+i: Instituto de Energía Solar
  • Departamento: Tecnología Fotónica y Bioingeniería