Crystallographic,vibrational modes and optical properties data of α-DIPABcrystal

Authors

Ahmad Alsaad, Jordan University of Science and TechnologyFollow
Chris M. Marin, University of Nebraska - LincolnFollow
Nabil Alaqtash, The Hashemite University
Hsien-Wen Chao, National TsingHua University
Tsun-Hsu Chang, National TsingHua University
Chin Li Cheung, University of Nebraska - LincolnFollow
A. Ahmad, Jordan University of Science and Technology
I. A. Qattan, Khalifa University of Science and Technology
Renat F. Sabirianov, University of Nebraska at OmahaFollow

Document Type

Article

Date of this Version

2018

Citation

Data in Brief 16 (2018), pp. 667–684.

Comments

Copyright 2017 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license.

Abstract

The Crystallographic data of the α-DIPAB sample was measured using powder X-ray diffraction (PXRD). The crystal structure was also optimized using density functional based method. The calculations were performed both including vander Waals (vdW) interactions and excluding them to quantify the effects of vdW interaction on the crystal formation. The vibrational modes of DIPAB crystal corresponding to the Bromine deficient samples are calculated and presented. These show the origin of drastic change in dielectric response in Br deficient samples as compared to the ideal stoichiometric DIPAB crystal (Alsaad et al. 2018) [4]. Optical properties of an ideal α-DIPAB were calculated using GGA and HSE06 hybrid functional methods implemented in VASP package. We mainly calculated the real and imaginary parts of the frequency-dependent linear dielectric function, as well as the related quantities such as the absorption, reflectivity, energy-loss function, and refractive index of α-DIPAB in the energy window of (0–12) eV.