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Quantifying Anionic Diffusion in 2D Halide Perovskite Lateral Heterostructures

Journal Article · · Advanced Materials
 [1];  [2];  [2];  [3];  [2];  [2];  [2];  [2];  [2];  [2]
  1. Purdue Univ., West Lafayette, IN (United States); Purdue University
  2. Purdue Univ., West Lafayette, IN (United States)
  3. Westlake University, Hangzhou (China)
+ Show Author Affiliations
Anionic diffusion strongly impacts the stability of halide perovskite materials, but it is still not well understood. Here, a quantitative investigation of in-plane thermally driven anionic inter-diffusion in a series of novel 2D and quasi-2D halide perovskites lateral heterostructures is reported. The calculated diffusion coefficients (D) reveal the inhibition of Br–I inter-diffusion with bulky π-conjugated organic cations compared with short-chain aliphatic organic cations. Furthermore, halide diffusion is found to be faster in quasi-2D (n > 1) than 2D perovskites (n = 1). The increment becomes less apparent as the “n” number increases, akin to the quantum confinement effect observed for band gaps. These trends are rationalized by molecular dynamics simulations of free energy barriers for halide diffusion that reveal mechanisms for suppressing diffusion. We report this work provides important fundamental insights on the anionic migration and diffusion process in halide perovskite materials.
Research Organization:
Purdue Univ., West Lafayette, IN (United States)
Sponsoring Organization:
US Air Force Office of Scientific Research (AFOSR); US Department of the Navy, Office of Naval Research (ONR); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0022082
OSTI ID:
1865634
Alternate ID(s):
OSTI ID: 1837099
Journal Information:
Advanced Materials, Journal Name: Advanced Materials Journal Issue: 51 Vol. 33; ISSN 0935-9648
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

2D materials
36 MATERIALS SCIENCE
diffusion
heterostructures
perovskites