Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu(ii)-Salen complex: a DFT investigations

Majumdar, D and Gassoumi, B and Dey, A and Roy, S and Ayachi, S and Hazra, S and Dalai, S (2024) Synthesis, characterization, crystal structure, and fabrication of photosensitive Schottky device of a binuclear Cu(ii)-Salen complex: a DFT investigations. In: RSC Advances, 14 (21). pp. 14992-15007.

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Abstract

This work explores one centrosymmetric binuclear Cu(ii)-Salen complex synthesis, characterization, photosensitive Schottky barrier diode (PSBD) function, and DFT spectrum. The crystal growth involves H2LSAL and Cu(NO3)2·3H2O in CH3OH + ACN (acetonitrile) solvent medium. Herein, structural characterization employs elemental, IR/Raman, NMR, UV-VIS, DRS, SEM-EDX, PXRD, SCXRD, and XPS analyses. The complex crystal size is 0.2 � 0.2 � 0.2, showing monoclinic space group C2/c. The dimeric unit contains two Cu(ii) centres with distorted square pyramidal (SQP) geometries. The crystal packing consists of weak C-H�O interactions. DFT and Hirshfeld surface (HS) further substantiated the packing interactions, providing valuable insights into the underlying mechanisms. The 2-D fingerprint plots showed the presence of N�H (3) and O�H (8.2) contacts in the molecular arrangement. NBO, QTAIM, ELF-LOL, and energy frameworks are utilized to investigate the bonding features of the complex. We extensively studied electrical conductivity and PSBD for H2LSAL and the complex based on band gap (3.09 and 3.07 eV). Like an SBD, the complex has better electrical conductivity, evidencing potentiality in optoelectronic device applications. Optical response enhances conductivity, according to I-V characteristics. Complex Schottky diode has lower barrier height, resistance, and higher conductivity under light. The complex transports charge carriers through space and is rationalized by the �hopping process� and �structure-activity-relationship� (SAR). The charge transport mechanism was analysed by estimating complex mobility (μeff), lifetime (�), and diffusion length (LD). The experimental and theoretical DOS/PDOS plots provide evidence for the Schottky diode function of the complex. © 2024 The Royal Society of Chemistry

Item Type:	Journal Article
Publication:	RSC Advances
Publisher:	Royal Society of Chemistry
Additional Information:	The copyright for this article belongs to Rauthors.
Keywords:	Copper compounds; Crystal structure; Electric conductivity; Energy gap; Light sensitive materials; Optoelectronic devices; Organic solvents; Photosensitivity, Centrosymmetric; Crystals structures; Cu(salen); Electrical conductivity; Salen complex; Schottky devices; Schottky diodes; Solvent media; Spectra's; Structural characterization, Schottky barrier diodes
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	05 Aug 2024 12:30
Last Modified:	05 Aug 2024 12:30
URI:	http://eprints.iisc.ac.in/id/eprint/85108

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