Janus GaOClX (X = F, Br, and I) monolayers as predicted using first-principles calculations: a novel class of nanodielectrics with superior energy storage properties

Shujuan Jiang, Guangping Zheng

Research output: Journal article publicationJournal articleAcademic researchpeer-review

Abstract

Dielectric materials play an important role in devices for energy conversion and storage. Based on first-principles calculations, novel two-dimensional Janus GaOClX (X = F, Br, and I) monolayers with superior energy storage properties are predicted. They are indirect-bandgap semiconductors with bandgaps in the range of 2.18-4.36 eV, and possess anisotropic carrier mobility, strong mechanical flexibility, and excellent out-of-plane piezoelectricity. More importantly, it is found that the GaOCl monolayer and Janus GaOClX monolayers could exhibit an ultrahigh energy storage density (as high as 893.32 J cm−3) comparable to those of electrochemical supercapacitors and batteries, unparalleled by other dielectric materials reported to date. This work opens up a new window in searching for novel dielectric materials, which could be used in dielectric capacitors with superior energy storage density and power density, excellent efficiency and thermal stability.

Original languageEnglish
Pages (from-to)20854-20862
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume25
Issue number31
DOIs
Publication statusPublished - 14 Jul 2023

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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