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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)1452-1456
Journal / PublicationJournal of the American Chemical Society
Volume141
Issue number4
Publication statusPublished - 30 Jan 2019
Externally publishedYes

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 .

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Citation Format(s)

Diisopropylammonium Bromide Based Two-Dimensional Ferroelectric Monolayer Molecular Crystal with Large In-Plane Spontaneous Polarization. / Ma, Liang; Jia, Yinglu; Ducharme, Stephen et al.

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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review