Theoretical and Experimental Overview of Structural, Dielectric, Crystallographic, Electronic, Optical, and Physical Ten
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https://doi.org/10.1007/s11664-020-08486-z 2020 The Minerals, Metals & Materials Society
Theoretical and Experimental Overview of Structural, Dielectric, Crystallographic, Electronic, Optical, and Physical Tensors of a-DIPAB and Iodine-Doped a-DIPAB Molecular Ferroelectric Crystals A.M. ALSAAD ,1,7,8 I.A. QATTAN,6 A.A. AHMAD,1 QAIS M. AL-BATAINEH,1 HALA I. AL-ABED,1 ZAID ALBATAINEH,2 AHMAD TELFAH,3,4 and R.F. SABIRIANOV5 1.—Department of Physical Sciences, Jordan University of Science and Technology, P.O. Box 3030, Irbid 22110, Jordan. 2.—Department of Electronic Engineering, Yarmouk University, Irbid 21163, Jordan. 3.—Leibniz Institut fu¨r Analytische Wissenschaften ISAS e.V, Bunsen Kirchhoff Straße 11, 44139 Dortmund, Germany. 4.—Hamdi Mango Center for Scientific Research (HMCSR), The Jordan University, Amman 11942, Jordan. 5.—Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182, USA. 6.—Department of Physics, Khalifa University of Science and Technology, P.O. Box 127788, Abu Dhabi, UAE. 7.—e-mail: [email protected]. 8.—e-mail: [email protected]
Self-consistent ab initio calculations of the structural, crystallographic, electronic, optical, and physical properties as well as spontaneous polarization of P21 (a)-ferroelectric phase of diisopropylammonium bromide (a-DIPAB) molecular crystal are carried out. Examination of the total density of states as obtained using the generalized gradient approximation and hybrid exchange– correlation functional (HSE06) methods yields an optical bandgap of 5 eV and 6 eV, respectively. Furthermore, by using the Berry phase approach, we found that polar DIPAB exhibits a spontaneous polarization of 22.64 lC/cm2, indicating that this remarkable ferroelectric molecule could be used as an alternative to replace several known ferroelectrics for piezoelectric and optoelectronic applications such as capacitors, sensors, and data storage as well as microelectromechanical system (MEMS) devices. Using the vdW + DF2 approximation, we identify the majority of the vibrational modes in the Raman spectra and analyze the modes generated by the bromine (Br) deficiency. We find that the Br deficiency strongly affects the electric and elastic properties of a-DIPAB. Furthermore, the elastic, dielectric, and piezoelectric tensors of a-DIPAB are calculated and interpreted. a-DIPAB is found to exhibit a static dielectric tensor of 2.5, i.e., slightly smaller than that of typical perovskite-based ferroelectrics. In addition, the clamped-ion piezoelectric tensor is calculated. We found that the piezoelectric coefficient e21 corresponding to applying uniaxial strain in the direction perpendicular to the N–C bonds is smaller than the e22 principle coefficient. Moreover, the components e15 = 0.220 C/m2 and e35 = 0.2032 C/m2 correspond to applying shear strain g31, indicating a reasonable piezoelectric response of this polar crystal and making it a cheap attractive candidate for piezoelectric applications. The components of the elastic moduli tensor are calculated and interpre
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