TY - JOUR
T1 - Diisopropylammonium Bromide Based Two-Dimensional Ferroelectric Monolayer Molecular Crystal with Large In-Plane Spontaneous Polarization
AU - Ma, Liang
AU - Jia, Yinglu
AU - Ducharme, Stephen
AU - Wang, Jinlan
AU - Zeng, Xiao Cheng
N1 - Funding Information:
This work is supported by the National Science Foundation (NSF) through the Nebraska Materials Research Science and Engineering Center (MRSEC) (grant no. DMR-1420645), the National Key Research and Development Program of China (2017YFA0204800), an NSF EPSCoR Track 2 grant (OIA-1538893), and by the University of Nebraska Holland Computing Center.
Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/1/30
Y1 - 2019/1/30
N2 - In light of their easy processing, light weight and mechanical flexibility, ferroelectric molecular crystal with large spontaneous polarization (P s ) is highly desired for many advanced applications. Herein, we report the first theoretical study of two-dimensional (2D) ferroelectric molecular crystals via ab initio calculations. Specifically, we show that diisopropylammonium bromide (DIPAB) based 2D ferroelectric monolayer molecular crystal with large in-plane P s of ∼1.5 × 10 -6 μC cm -1 can be achieved by slicing the bulk DIPAB along a specific plane while keeping the space group unchanged. The important roles of hydrogen bonds are also identified. Ab initio molecular dynamics simulations indicate that, with the support of a graphene substrate, the ferroelectric order of 2D DIPAB monolayer can be retained at room temperature. Lastly, we show that several other diisopropylammonium halide molecular crystals can also be used to achieve 2D all-organic ferroelectric monolayer singular molecular crystal with large in-plane P s .
AB - In light of their easy processing, light weight and mechanical flexibility, ferroelectric molecular crystal with large spontaneous polarization (P s ) is highly desired for many advanced applications. Herein, we report the first theoretical study of two-dimensional (2D) ferroelectric molecular crystals via ab initio calculations. Specifically, we show that diisopropylammonium bromide (DIPAB) based 2D ferroelectric monolayer molecular crystal with large in-plane P s of ∼1.5 × 10 -6 μC cm -1 can be achieved by slicing the bulk DIPAB along a specific plane while keeping the space group unchanged. The important roles of hydrogen bonds are also identified. Ab initio molecular dynamics simulations indicate that, with the support of a graphene substrate, the ferroelectric order of 2D DIPAB monolayer can be retained at room temperature. Lastly, we show that several other diisopropylammonium halide molecular crystals can also be used to achieve 2D all-organic ferroelectric monolayer singular molecular crystal with large in-plane P s .
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U2 - 10.1021/jacs.8b12102
DO - 10.1021/jacs.8b12102
M3 - Article
C2 - 30632369
AN - SCOPUS:85060817510
VL - 141
SP - 1452
EP - 1456
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 4
ER -