Modeling of thermal effect on the electronic properties of photovoltaic perovskite CH3NH3PbI3: the case of tetragonal phase

Montero Alejo, Ana L. and Menéndez-Proupin, E. and Hidalgo-Rojas, D. and Palacios Clemente, Pablo and Wahnón Benarroch, Perla and Conesa, J.C. (2016). Modeling of thermal effect on the electronic properties of photovoltaic perovskite CH3NH3PbI3: the case of tetragonal phase. "Journal of Physical Chemistry C", v. 120 (n. 15); pp. 7976-7986. ISSN 1932-7447. https://doi.org/10.1021/acs.jpcc.6b01013.

Description

Title: Modeling of thermal effect on the electronic properties of photovoltaic perovskite CH3NH3PbI3: the case of tetragonal phase
Author/s:
  • Montero Alejo, Ana L.
  • Menéndez-Proupin, E.
  • Hidalgo-Rojas, D.
  • Palacios Clemente, Pablo
  • Wahnón Benarroch, Perla
  • Conesa, J.C.
Item Type: Article
Título de Revista/Publicación: Journal of Physical Chemistry C
Date: 2016
ISSN: 1932-7447
Volume: 120
Subjects:
Faculty: E.T.S.I. Aeronáuticos (UPM)
Department: Física Aplicada a las Ingenierías Aeronáutica y Naval
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

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.

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainENE2013-46624UnspecifiedUnspecifiedUnspecified
Madrid Regional GovernmentS2013/MAE-2780UnspecifiedJose M. RipaldaMadrid-PV-CM. Materiales, dispositivos y tecnología para el desarrollo de la industria fotovoltaica 2014-2018

More information

Item ID: 45655
DC Identifier: http://oa.upm.es/45655/
OAI Identifier: oai:oa.upm.es:45655
DOI: 10.1021/acs.jpcc.6b01013
Official URL: http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b01013
Deposited by: Memoria Investigacion
Deposited on: 03 May 2017 11:30
Last Modified: 18 Mar 2020 09:05
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