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Title: Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6

Abstract

Vacancy-ordered double perovskites of the general formula, A2BX6, are a family of perovskite derivatives composed of a face-centered lattice of nearly isolated [BX6] units with A-site cations occupying the cuboctahedral voids. Despite the presence of isolated octahedral units, the close-packed iodide lattice provides significant electronic dispersion, such that Cs2SnI6 has recently been explored for applications in photovoltaic devices. To elucidate the structure-property relationships of these materials, we have synthesized the solid solution Cs2Sn1-xTexI6. However, even though tellurium substitution increases electronic dispersion via closer I-I contact distances, the substitution experimentally yields insulating behavior from a significant decrease in carrier concentration and mobility. Density functional calculations of native defects in Cs2SnI6 reveal that iodine vacancies exhibit a low enthalpy of formation and the defect energy level is a shallow donor to the conduction band, rendering the material tolerant to these defect states. The increased covalency of Te-I bonding renders the formation of iodine vacancy states unfavorable, and is responsible for the reduction in conductivity upon Te substitution. Additionally, Cs2TeI6 is intolerant to the formation of these defects, as the defect level occurs deep within the band gap and thus localizes potential mobile charge carriers. In these vacancy-ordered double perovskites, the close-packed latticemore » of iodine provides significant electronic dispersion, while the interaction of the B- and X-site ions dictates the properties as they pertain to electronic structure and defect tolerance. This simplified perspective based on extensive experimental and theoretical analysis provides a platform from which to understand structure-property relationships in functional perovskite halides.« less

Authors:
 [1];  [2];  [1];  [3];  [2];  [1]
  1. Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523-1872, United States
  2. University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom, Diamond Light Source, Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, United Kingdom
  3. Chemical and Materials Sciences Center, National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1268441
Alternate Identifier(s):
OSTI ID: 1271938
Report Number(s):
NREL/JA-5900-66686
Journal ID: ISSN 0002-7863
Grant/Contract Number:  
AC36-08GO28308; AC02-06CH11357; CNS-0923386; ACI-1053575
Resource Type:
Published Article
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Name: Journal of the American Chemical Society Journal Volume: 138 Journal Issue: 27; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; perovskites; defect tolerance; solutions; defects; electrical conductivity; perovskites materials

Citation Formats

Maughan, Annalise E., Ganose, Alex M., Bordelon, Mitchell M., Miller, Elisa M., Scanlon, David O., and Neilson, James R. Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6. United States: N. p., 2016. Web. doi:10.1021/jacs.6b03207.
Maughan, Annalise E., Ganose, Alex M., Bordelon, Mitchell M., Miller, Elisa M., Scanlon, David O., & Neilson, James R. Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6. United States. doi:10.1021/jacs.6b03207.
Maughan, Annalise E., Ganose, Alex M., Bordelon, Mitchell M., Miller, Elisa M., Scanlon, David O., and Neilson, James R. Tue . "Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6". United States. doi:10.1021/jacs.6b03207.
@article{osti_1268441,
title = {Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6},
author = {Maughan, Annalise E. and Ganose, Alex M. and Bordelon, Mitchell M. and Miller, Elisa M. and Scanlon, David O. and Neilson, James R.},
abstractNote = {Vacancy-ordered double perovskites of the general formula, A2BX6, are a family of perovskite derivatives composed of a face-centered lattice of nearly isolated [BX6] units with A-site cations occupying the cuboctahedral voids. Despite the presence of isolated octahedral units, the close-packed iodide lattice provides significant electronic dispersion, such that Cs2SnI6 has recently been explored for applications in photovoltaic devices. To elucidate the structure-property relationships of these materials, we have synthesized the solid solution Cs2Sn1-xTexI6. However, even though tellurium substitution increases electronic dispersion via closer I-I contact distances, the substitution experimentally yields insulating behavior from a significant decrease in carrier concentration and mobility. Density functional calculations of native defects in Cs2SnI6 reveal that iodine vacancies exhibit a low enthalpy of formation and the defect energy level is a shallow donor to the conduction band, rendering the material tolerant to these defect states. The increased covalency of Te-I bonding renders the formation of iodine vacancy states unfavorable, and is responsible for the reduction in conductivity upon Te substitution. Additionally, Cs2TeI6 is intolerant to the formation of these defects, as the defect level occurs deep within the band gap and thus localizes potential mobile charge carriers. In these vacancy-ordered double perovskites, the close-packed lattice of iodine provides significant electronic dispersion, while the interaction of the B- and X-site ions dictates the properties as they pertain to electronic structure and defect tolerance. This simplified perspective based on extensive experimental and theoretical analysis provides a platform from which to understand structure-property relationships in functional perovskite halides.},
doi = {10.1021/jacs.6b03207},
journal = {Journal of the American Chemical Society},
number = 27,
volume = 138,
place = {United States},
year = {2016},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
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DOI: 10.1021/jacs.6b03207

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  • Choi, Joshua J.; Yang, Xiaohao; Norman, Zachariah M.
  • Nano Letters, Vol. 14, Issue 1, p. 127-133
  • DOI: 10.1021/nl403514x

Alkylammonium lead halides. Part 2. CH 3 NH 3 PbX 3 (X = Cl, Br, I) perovskites: cuboctahedral halide cages with isotropic cation reorientation
journal, March 1990

  • Knop, Osvald; Wasylishen, Roderick E.; White, Mary Anne
  • Canadian Journal of Chemistry, Vol. 68, Issue 3
  • DOI: 10.1139/v90-063

Observation and Mediation of the Presence of Metallic Lead in Organic–Inorganic Perovskite Films
journal, June 2015

  • Sadoughi, Golnaz; Starr, David E.; Handick, Evelyn
  • ACS Applied Materials & Interfaces, Vol. 7, Issue 24
  • DOI: 10.1021/acsami.5b02237

Air-Stable Molecular Semiconducting Iodosalts for Solar Cell Applications: Cs2SnI6 as a Hole Conductor
journal, October 2014

  • Lee, Byunghong; Stoumpos, Constantinos C.; Zhou, Nanjia
  • Journal of the American Chemical Society, Vol. 136, Issue 43, p. 15379-15385
  • DOI: 10.1021/ja508464w

A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications
journal, February 2016

  • Slavney, Adam H.; Hu, Te; Lindenberg, Aaron M.
  • Journal of the American Chemical Society, Vol. 138, Issue 7
  • DOI: 10.1021/jacs.5b13294

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


An inversion layer at the surface of n-type iron pyrite
journal, January 2014

  • Limpinsel, Moritz; Farhi, Nima; Berry, Nicholas
  • Energy & Environmental Science, Vol. 7, Issue 6
  • DOI: 10.1039/c3ee43169j

A dedicated powder diffraction beamline at the Advanced Photon Source: Commissioning and early operational results
journal, August 2008

  • Wang, Jun; Toby, Brian H.; Lee, Peter L.
  • Review of Scientific Instruments, Vol. 79, Issue 8
  • DOI: 10.1063/1.2969260