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Title: Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors

Abstract

Layered halide hybrid organic–inorganic perovskites (HOP) have been the subject of intense investigation before the rise of three-dimensional (3D) HOP and their impressive performance in solar cells. Recently, layered HOP have also been proposed as attractive alternatives for photostable solar cells and revisited for light-emitting devices. Here, we combine classical solid-state physics concepts with simulation tools based on density functional theory to overview the main features of the optoelectronic properties of layered HOP. A detailed comparison between layered and 3D HOP is performed to highlight differences and similarities. In the same way as the cubic phase was established for 3D HOP, here we introduce the tetragonal phase with D 4h symmetry as the reference phase for 2D monolayered HOP. It allows for detailed analysis of the spin–orbit coupling effects and structural transitions with corresponding electronic band folding. We further investigate the effects of octahedral tilting on the band gap, loss of inversion symmetry and possible Rashba effect, quantum confinement, and dielectric confinement related to the organic barrier, up to excitonic properties. Altogether, this paper aims to provide an interpretive and predictive framework for 3D and 2D layered HOP optoelectronic properties.

Authors:
 [1];  [2];  [2];  [3];  [4];  [4];  [5];  [5];  [5];  [5]; ORCiD logo [5]; ORCiD logo [5];  [2];  [1];  [2]
+ Show Author Affiliations
  1. National Inst. of Applied Sciences of Rennes (INSA), CNRS/UMR 6082, Rennes (France). Optical Functions for Information Technologies (FOTON)
  2. Univ. of Rennes, CNRS/UMR 6226, Rennes (France). Inst. of Chemical Sciences of Rennes (ICRH)
  3. The Barcelona Institute of Science and Technology (BIST), CSIC, Barcelona (Spain). Catalan Inst. of Nanoscience and Nanotechnology (ICN2)
  4. Univ. of Groningen (Netherlands). Zernike Inst. for Advanced Materials
  5. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division; USDOE Laboratory Directed Research and Development (LDRD) Program; National Research Agency (ANR) (France); BPO Foundation (France); European Research Council (ERC); Netherlands Organization for Scientific Research (NWO); Ministry of Economy and Enterprise (MINECO) (Spain); European Union (EU)
OSTI Identifier:
1459816
Report Number(s):
LA-UR-16-26260
Journal ID: ISSN 1936-0851
Grant/Contract Number:  
AC52-06NA25396; 2016-c2012096724; PEROPHOT 2015; 306983; SEV-2013-0295; 687008
Resource Type:
Accepted Manuscript
Journal Name:
ACS Nano
Additional Journal Information:
Journal Volume: 10; Journal Issue: 11; Journal ID: ISSN 1936-0851
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; Bethe−Salpeter equation; density functional theory; dielectric confinement; exciton; halide perovskites; k·p; layered materials; quantum confinement; Rashba

Citation Formats

Pedesseau, Laurent, Sapori, Daniel, Traore, Boubacar, Robles, Roberto, Fang, Hong-Hua, Loi, Maria Antonietta, Tsai, Hsinhan, Nie, Wanyi, Blancon, Jean-Christophe, Neukirch, Amanda, Tretiak, Sergei, Mohite, Aditya D., Katan, Claudine, Even, Jacky, and Kepenekian, Mikael. Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors. United States: N. p., 2016. Web. doi:10.1021/acsnano.6b05944.
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Pedesseau, Laurent, Sapori, Daniel, Traore, Boubacar, Robles, Roberto, Fang, Hong-Hua, Loi, Maria Antonietta, Tsai, Hsinhan, Nie, Wanyi, Blancon, Jean-Christophe, Neukirch, Amanda, Tretiak, Sergei, Mohite, Aditya D., Katan, Claudine, Even, Jacky, & Kepenekian, Mikael. Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors. United States. doi:10.1021/acsnano.6b05944.
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Pedesseau, Laurent, Sapori, Daniel, Traore, Boubacar, Robles, Roberto, Fang, Hong-Hua, Loi, Maria Antonietta, Tsai, Hsinhan, Nie, Wanyi, Blancon, Jean-Christophe, Neukirch, Amanda, Tretiak, Sergei, Mohite, Aditya D., Katan, Claudine, Even, Jacky, and Kepenekian, Mikael. Wed . "Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors". United States. doi:10.1021/acsnano.6b05944. https://www.osti.gov/servlets/purl/1459816.
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@article{osti_1459816,
title = {Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors},
author = {Pedesseau, Laurent and Sapori, Daniel and Traore, Boubacar and Robles, Roberto and Fang, Hong-Hua and Loi, Maria Antonietta and Tsai, Hsinhan and Nie, Wanyi and Blancon, Jean-Christophe and Neukirch, Amanda and Tretiak, Sergei and Mohite, Aditya D. and Katan, Claudine and Even, Jacky and Kepenekian, Mikael},
abstractNote = {Layered halide hybrid organic–inorganic perovskites (HOP) have been the subject of intense investigation before the rise of three-dimensional (3D) HOP and their impressive performance in solar cells. Recently, layered HOP have also been proposed as attractive alternatives for photostable solar cells and revisited for light-emitting devices. Here, we combine classical solid-state physics concepts with simulation tools based on density functional theory to overview the main features of the optoelectronic properties of layered HOP. A detailed comparison between layered and 3D HOP is performed to highlight differences and similarities. In the same way as the cubic phase was established for 3D HOP, here we introduce the tetragonal phase with D4h symmetry as the reference phase for 2D monolayered HOP. It allows for detailed analysis of the spin–orbit coupling effects and structural transitions with corresponding electronic band folding. We further investigate the effects of octahedral tilting on the band gap, loss of inversion symmetry and possible Rashba effect, quantum confinement, and dielectric confinement related to the organic barrier, up to excitonic properties. Altogether, this paper aims to provide an interpretive and predictive framework for 3D and 2D layered HOP optoelectronic properties.},
doi = {10.1021/acsnano.6b05944},
journal = {ACS Nano},
number = 11,
volume = 10,
place = {United States},
year = {2016},
month = {10}
}
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DOI:  10.1021/acsnano.6b05944
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