Zn(II)-based 2D coordination polymer bridged by isophthalate and Dipyridylsulphide : Structural characterisation, Schottky diode device and theoretical interpretation

• Published in: Journal of molecular structure 2025-02, Vol.1321, p.139866, Article 139866
• Main Authors: Samanta, Arnab, Shit, Manik, Karan, Arnab Kanti, Manik, Nabin Baran, Sinha, Chittaranjan, Khanra, Sumit
• Format: Article
• Language: English
• Subjects: 2D-Zn (II) coordination polymer; 4,4′-dipyridyl sulfide bridged; 5-nitroisophthalato; Device fabrication; Electrical conductivity
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2024.139866

•Mixed bridging Zn(II) 2D-CP (4,4′-DPS and 5-H2NIA) is characterized.•Semiconducting material having band gap of 3.71 eV.•Fabrication of electronic device i.e. Schottky diode.•Non-linear rectifying nature of I-V characteristics.•Next generation diode material. The design of low cost, easy-to-prepare, soft-to-handle and sustainable material-based technology has been growing day-by-day. Coordination polymers (CPs) are such emerging materials those have been instructed as one of the premium resources to serve the electronic industry. In this aspect, we have designed a hetero-bridging Zn(II)-coordination polymer using two different bridging ligands - 4,4′-Dipyridylsulphide (4,4′-DPS) and 5-Nitroisophthalic acid (5-H2NIA), {[Zn(4,4′-DPS)2(5-HNIA)2(H2O)]n} (Zn-CP) and characterize the crystalline compound with Single Crystal X-ray diffraction (SCXRD) technique. The structure demonstrates that Zn-CP consists of two-dimensional (2D) network with distorted trigonal bipyramidal Zn(II) center (ZnN2O3). The self-assembly of 2D network by different non-covalent interactions forms three-dimensional (3D) supramolecular architecture. Hirshfeld surface analysis effectively evaluates the possibilities of non-covalent interactions present in Zn-CP. Density functional theory (DFT) based numerical calculation using crystallographic parameters has estimated the band gap 3.51 eV which implies the semiconducting nature of Zn-CP. This property has been endorsed by the determination of band gap from Tauc's plot (3.71 eV) using UV–Visible absorption data. The electrical conductivity of Zn-CP determined at room temperature is 8.54 x 10–7 S m-1. The DC activation energy of the device is 9.05 × 10–19 eV with the conductivity limit, 4.71 (Ω-m)-1 having Richardson constant, 7.07 × 10–10Am−2K−2and barrier height is 0.87 eV which suggests that the Zn-CP is n-type semiconductor. Thus, the present work may provide a facile pathway for laboratory-to-land application of such energy materials taking into consideration of technological aspect in the highly energy demanding era. Hence, the synthesized Zn-CP may have energy material application in the semiconducting industry. Structural elucidation and theoretical interpretation of an electrically conducting 2D Zn (II) coordination polymer, {[Zn(4,4′-DPS)2(5-HNIA)2(H2O)]n}(Zn-CP) and its application towards Schottky device fabrication is reported. [Display omitted]