Improvement of the thermal stability and optical properties for poly (ortho phenylene diamine) using soft templates M.Sh. Zoromba a, b , A.F. Al-Hossainy c, d, ** , S.A. Mahmoud e , A. Bourezgui f , E.R. Shaaban g, * a Chemical and Materials Engineering Department, King Abdulaziz University, Rabigh, 21911, Saudi Arabia b Chemistry Department, Faculty of Science, 23 December Street, Port-Said University, Port-Said, 42521, Egypt c Chemistry Department, Faculty of Science, New Valley University, 72511, Al-Wadi Al-Gadid, Al-Kharga, Egypt d Chemistry Department, Faculty of Science, Northern Border University, Arar,1321, Saudi Arabia e Physics Department, Faculty of Science, Northern Border University, Arar, 91431, Saudi Arabia f Nanomaterials and Systems for Renewable Energy, Laboratory, Technopark of Borj Cedria, Tunisia g Physics Department, Faculty of Science, Al-Azhar University, P.O. 71452, Assiut, Egypt article info Article history: Received 24 May 2020 Received in revised form 16 June 2020 Accepted 28 June 2020 Available online 2 July 2020 Keywords: Poly (ortho phenylene diamine) XRD SEM DFT Optical properties abstract A crystalline protonated-poly (ortho phenylenediamine) microrods [POPDA] with ladder-type structure was elaborated at room temperature in an acidic medium. The synthesis method was based on an oxidative polymerization, including sodium dodecyl sulphate [POPDA-SDS] and glycine [POPDA-Gly]. In case of absence or soft template presence, thin films from the considered polymers were fabricated by physical vapor deposition (PVD). Both the resulting polymer flakes and prepared thin films were studied via different techniques such as XRD, FTIR, TGA, SEM, UVeVis, while optical properties are discussed in detail. The optimization of the samples was performed using Cambridge Serial Total Energy Package (CASTEP) program and density functional theory (DFT) by DMol 3 . Structural properties of resulting polymers were determined by XRD and FT-IR analysis. XRD results of thin films showed (Monoclinic 2) crystal structure and showed an increase in crystallite size for the polymer, prepared in the presence of SDS surfactants. The surface morphology study revealed the existence of a smooth surface with a sig- nificant number of uniform microrods. The optical calculation showed that absorption index k, refractive index n, dielectric constants, and optical conductivity decrease with photon energy increase. The optical properties of simulated FTIR, XRD, and CATSTEP of the considered polymers present a respectable level of experimental study agreement. The polymer thin films present a promising case to be the right candidate for optoelectronics and solar cell applications. © 2020 Published by Elsevier B.V. 1. Introduction Recently, leading polymers have been an attractive area for many researchers; conjugated conducting polymers have various applications and beneficial qualities, including great environmental air stability, durability, conductivity and resistance to corrosion [1]. Conjugated polymer, polymerized from aniline derivatives, took special attention given their remarkable conductivity and strong optical and electrical properties [2]. On the other hand, the solar cell manufacturing based on silicon as an inorganic element is currently expensive [3]. The key component, the silicon of solar- grade, is manufactured through numerous chemical methods that are based on metallurgical steps and which, with the help of a CVD (Chemical Vapor Deposition) technique, are refined and conse- quently converted into solar-grade silicon. There is a modern plasma-based technique, but the technology currently integrated requires intensive energy [4,5]. Solar cells produced with organic photovoltaic devices (OPV) are composed of organic compounds, polymers and some kind of nanomaterial incorporated in the OPV device. OPVs also denote an additional power source for photo- electronic devices (PECDs). Such solar cells recently achieved effi- ciency of more than 10% in energy conversion [6,7]. OPVs include a combination of a giver polymer and C 60 as acceptor, (a photoactive layer). The conjugated polymers are semi- * Corresponding author. ** Corresponding author. Chemistry Department, Faculty of Science, New Valley University, 72511, Al-Wadi Al-Gadid, Al-Kharga, Egypt. E-mail addresses: ahmed73chem@scinv.au.edu.eg (A.F. Al-Hossainy), esam_ ramadan2008@yahoo.com (E.R. Shaaban). Contents lists available at ScienceDirect Journal of Molecular Structure journal homepage: http://www.elsevier.com/locate/molstruc https://doi.org/10.1016/j.molstruc.2020.128792 0022-2860/© 2020 Published by Elsevier B.V. Journal of Molecular Structure 1221 (2020) 128792