First-Principles Calculation of Physical Tensors of α-Diisopropylammonium Bromide (α-DIPAB) Molecular Ferroelectric Crystal

Abstract

We report accurate calculations of tonsorial elements of α-Diisopropylammonium bromide (α-DIPAB) molecular ferroelectric crystal. In particular, elastic, piezoelectric and dielectric tensors were computed using density functional theory (DFT)-based Vienna ab initio simulation package (VASP). The determination of above parameters allows an accurate description of the energy landscape for modeling of realistic devices at finite temperatures. We determine the major physical tensors in energy expansion of total energy per volume of un-deformed crystal to provide experimentalists with valuable information for designing and fabrication of pyroelectric detectors, capacitors, piezoelectric devices based on α-DIPAB. The spontaneous polarization Ps was calculated using Berry phase approach and found to be 22.64 μC/cm2 in agreement with reported theoretical value. Furthermore, we calculate dynamical Born effective charge tensor to get a deeper insight into the bonding network and lattice dynamic of α-DIPAB crystal. The neighboring layers of DIPA molecules were found to be strongly crenelated due to the strong short-ranged electrostatic repulsion between Br sites in the DIPAB crystal structure. The organization of species in DIPA molecular layer as well as in the bromine “stitching” layer is essential for accurate calculation of DIPAB elastic properties. Having understood the actual network bonding in α-DIPAB, we calculated the components of the elastic moduli tensor. Our results indicate that a Young's modulus of 50–150 GPa and a shear modulus of 4–26 GPa were found. Thus, α-DIPAB phase has a great potential to be a terrific candidate for flexible electronic device applications. The value of the principle component of electronic contribution to the static dielectric tensor of α-DIPAB is found to be ≈2.5, i.e., 50% smaller than that in typical perovskite-based ferroelectrics. Therefore, α-DIPAB is anticipated to exhibit creative materials' innovations. It could be potential candidate as insulating layer of polymer thick films. Its mechanical, insulating and elastic properties make it eligible for switch keys and flex-circuit applications. Furthermore, clamped-ion piezoelectric tensor is calculated. Our results indicate a reasonable piezoelectric response of this polar crystal making it a low cost attractive candidate for piezoelectric applications.