Diisopropylammonium Bromide Based Two-Dimensional Ferroelectric Monolayer Molecular Crystal with Large In-Plane Spontaneous Polarization

Liang Ma, Yinglu Jia, Stephen Ducharme, Jinlan Wang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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 .

Original languageEnglish (US)
Pages (from-to)1452-1456
Number of pages5
JournalJournal of the American Chemical Society
Volume141
Issue number4
DOIs
StatePublished - Jan 30 2019

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Molecular crystals
Bromides
Ferroelectric materials
Monolayers
Polarization
Graphite
Molecular Dynamics Simulation
Hydrogen
Theoretical Models
Weights and Measures
Temperature
Graphene
Molecular dynamics
Hydrogen bonds
Computer simulation
Substrates
Processing

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Diisopropylammonium Bromide Based Two-Dimensional Ferroelectric Monolayer Molecular Crystal with Large In-Plane Spontaneous Polarization. / Ma, Liang; Jia, Yinglu; Ducharme, Stephen; Wang, Jinlan; Zeng, Xiao Cheng.

In: Journal of the American Chemical Society, Vol. 141, No. 4, 30.01.2019, p. 1452-1456.

Research output: Contribution to journalArticle

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AU - Zeng, Xiao Cheng

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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 .

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