Structural and electronic properties of Diisopropylammonium bromide molecular ferroelectric crystal

A. Alsaad, I. A. Qattan, A. A. Ahmad, N. Al-Aqtash, R. F. Sabirianov

Research output: Contribution to journalConference article

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Abstract

We report the results of ab-initio calculations based on Generalized Gradient Approximation (GGA) and hybrid functional (HSE06) of electronic band structure, density of states and partial density of states to get a deep insight into structural and electronic properties of P21 ferroelectric phase of Diisopropylammonium Bromide molecular crystal (DIPAB). We found that the optical band gap of the polar phase of DIPAB is ∼ 5 eV confirming it as a good dielectric. Examination of the density of states and partial density of states reveal that the valence band maximum is mainly composed of bromine 4p orbitals and the conduction band minimum is dominated by carbon 2p, carbon 2s, and nitrogen 2s orbitals. A unique aspect of P21 ferroelectric phase is the permanent dipole within the material. We found that P21 DIPAB has a spontaneous polarization of 22.64 μC/cm2 consistent with recent findings which make it good candidate for the creation of ferroelectric tunneling junctions (FTJs) which have the potential to be used as memory devices.

Original languageEnglish (US)
Article number012017
JournalIOP Conference Series: Materials Science and Engineering
Volume92
Issue number1
DOIs
Publication statusPublished - Oct 12 2015
EventInternational Conference on Advanced Materials, ICAM 2015 - Irbid, Jordan
Duration: Apr 27 2015Apr 29 2015

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ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)

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