article · RSC Advances
Researchers synthesised and characterised a binuclear copper(II)-Salen complex to evaluate its potential in optoelectronic devices. The compound crystallises in a monoclinic system, featuring two copper centres in distorted square pyramidal arrangements supported by weak non-covalent interactions. Theoretical analyses, including density functional theory and Hirshfeld surface assessments, helped examine bonding features and crystal packing. Electrical testing revealed a band gap of 3.07 electronvolts and demonstrated that the material functions effectively as a photosensitive Schottky barrier diode. When exposed to light, the diode exhibited lower resistance, a reduced barrier height, and improved conductivity compared to dark conditions. Charge transport occurs through space via a hopping process, confirmed by evaluations of carrier mobility, lifetime, and diffusion length. Overall, the findings confirm the complex holds promise for light-responsive electronic systems.
Developing advanced materials capable of responding to light is essential for modern optoelectronics. This study provides experimental and theoretical evidence that coordination complexes containing copper can act as efficient photosensitive diodes. Understanding the relationship between molecular structure and charge mobility helps scientists design simpler, tailored semiconductor alternatives for next-generation optical and electronic components.
The findings point toward potential applications in optoelectronic devices and photodetectors where light-activated switching or sensing is required. Likely users include semiconductor developers and electronic component manufacturers seeking functional molecular materials. However, this work represents early-stage laboratory research focused on synthesis, structural evaluation, and baseline device testing, meaning substantial development and device stability testing remain necessary before commercial adoption.
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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 H<sub>2</sub>L<sup>SAL</sup> and Cu(NO<sub>3</sub>)<sub>2</sub>·3H<sub>2</sub>O in CH<sub>3</sub>OH + 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 <i>C</i>2/<i>c</i>. 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 H<sub>2</sub>L<sup>SAL</sup> 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>I</i>-<i>V</i> 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 (<i>μ</i><sub>eff</sub>), lifetime (<i>τ</i>), and diffusion length (<i>L</i><sub>D</sub>). The experimental and theoretical DOS/PDOS plots provide evidence for the Schottky diode function of the complex.
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DOI: 10.1039/d4ra01846j
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