TY - JOUR
T1 - Structural and electronic properties of Diisopropylammonium bromide molecular ferroelectric crystal
AU - Alsaad, A.
AU - Qattan, I. A.
AU - Ahmad, A. A.
AU - Al-Aqtash, N.
AU - Sabirianov, R. F.
N1 - Publisher Copyright:
© Published under licence by IOP Publishing Ltd.
PY - 2015/10/12
Y1 - 2015/10/12
N2 - 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.
AB - 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.
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U2 - 10.1088/1757-899X/92/1/012017
DO - 10.1088/1757-899X/92/1/012017
M3 - Conference article
AN - SCOPUS:84947093454
SN - 1757-8981
VL - 92
JO - IOP Conference Series: Materials Science and Engineering
JF - IOP Conference Series: Materials Science and Engineering
IS - 1
M1 - 012017
T2 - International Conference on Advanced Materials, ICAM 2015
Y2 - 27 April 2015 through 29 April 2015
ER -