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Title: Heterovalent B-Site Co-Alloying Approach for Halide Perovskite Bandgap Engineering

Abstract

Compositional engineering, which can enrich the database of prospective materials and offer new or enhanced properties, represents one of the key focal points within halide perovskite research. Compositional engineering studies often focus on A + and X site substitutions, within the ABX 3 perovskite structure, due to the relative ease of varying these sites. However, alloying on the B site can play a more important role in generating novel properties and decreasing Pb toxicity for Pb-based systems. To date, B site substitution has primarily been confined to single-element alloying. Herein, a heterovalent co-alloying strategy for the B site of halide perovskites is proposed. Ag IBi III and Ag ISb III are co-alloyed into a host crystal of APbBr 3 (A = Cs and methylammonium), leading to a larger range of prospective alloying elements on the perovskite B site. Furthermore, density functional theory-based first-principles calculations provide a possible rational for the red shift of the bandgap and blue shift of the photoluminescence (PL) in the alloying experiments.

Authors:
 [1];  [2];  [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Duke Univ., Durham, NC (United States)
  2. Univ. of Toledo, OH (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center; Duke Univ., Durham, NC (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC)
OSTI Identifier:
1485486
Alternate Identifier(s):
OSTI ID: 1593950
Grant/Contract Number:  
[EE0006712; AC02-05CH11231; ECCS-1542015]
Resource Type:
Accepted Manuscript
Journal Name:
ACS Energy Letters
Additional Journal Information:
[ Journal Volume: 2; Journal Issue: 10]; Journal ID: ISSN 2380-8195
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING

Citation Formats

Du, Ke-zhao, Wang, Xiaoming, Han, Qiwei, Yan, Yanfa, and Mitzi, David B. Heterovalent B-Site Co-Alloying Approach for Halide Perovskite Bandgap Engineering. United States: N. p., 2017. Web. doi:10.1021/acsenergylett.7b00824.
Du, Ke-zhao, Wang, Xiaoming, Han, Qiwei, Yan, Yanfa, & Mitzi, David B. Heterovalent B-Site Co-Alloying Approach for Halide Perovskite Bandgap Engineering. United States. doi:10.1021/acsenergylett.7b00824.
Du, Ke-zhao, Wang, Xiaoming, Han, Qiwei, Yan, Yanfa, and Mitzi, David B. Tue . "Heterovalent B-Site Co-Alloying Approach for Halide Perovskite Bandgap Engineering". United States. doi:10.1021/acsenergylett.7b00824. https://www.osti.gov/servlets/purl/1485486.
@article{osti_1485486,
title = {Heterovalent B-Site Co-Alloying Approach for Halide Perovskite Bandgap Engineering},
author = {Du, Ke-zhao and Wang, Xiaoming and Han, Qiwei and Yan, Yanfa and Mitzi, David B.},
abstractNote = {Compositional engineering, which can enrich the database of prospective materials and offer new or enhanced properties, represents one of the key focal points within halide perovskite research. Compositional engineering studies often focus on A+ and X– site substitutions, within the ABX3 perovskite structure, due to the relative ease of varying these sites. However, alloying on the B site can play a more important role in generating novel properties and decreasing Pb toxicity for Pb-based systems. To date, B site substitution has primarily been confined to single-element alloying. Herein, a heterovalent co-alloying strategy for the B site of halide perovskites is proposed. AgIBiIII and AgISbIII are co-alloyed into a host crystal of APbBr3 (A = Cs and methylammonium), leading to a larger range of prospective alloying elements on the perovskite B site. Furthermore, density functional theory-based first-principles calculations provide a possible rational for the red shift of the bandgap and blue shift of the photoluminescence (PL) in the alloying experiments.},
doi = {10.1021/acsenergylett.7b00824},
journal = {ACS Energy Letters},
number = [10],
volume = [2],
place = {United States},
year = {2017},
month = {9}
}

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