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Density Functional Theory-Based Study of Ag/ZnO Schottky Diode

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Abstract

Here, a ZnO thin film was deposited on a silicon substrate. The hexagonal structure of this deposited film was measured by x-ray diffraction and atomic force microscopy (AFM) without further processing, specifically annealing. Density functional theory (DFT) and DFT+U calculations were conducted on ideal ZnO bulk crystal with crystal size \(a=3.249\,\)Å and \(c=5.207\,\)Å, and an experimental unit cell estimated by x-ray and AFM analysis \(a=3.069\,\)Å and \(c=5.3156\,\)Å. A vertical Schottky diode with the structure Ag/ZnO/Ti/Al/n-Si(100) was fabricated on the aforementioned deposited film with optimized parameters. The structure showed Schottky behavior without annealing, indicating oxide layer formation at the Ag/ZnO interface. We obtained contradictory results to the experimental Schottky nature for Ag/ZnO when calculating the structure by DFT+U. When the silver oxide work function was used, we found that the current–voltage characteristics of the device simulated using COMSOL Multiphysics were closer to the experimental results, strengthening the hypothesis of dielectric formation at the interface. Finally, we introduced a vertical power diode structure that is not known to date.

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Data Availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgments

The author Aniruddh Bahadur Yadav is grateful for the Relevant Research Project grant from the Board of Research in Nuclear Sciences (BRNS) Trombay, Mumbai 400085, India, with sanction number 58/14/20/2022-BRNS, to complete this work.

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Authors and Affiliations

  1. Nano Micro Fabrication Facility Department of Electronics and Communication Engineering, Velagapudi Ramakrishna Siddhartha Engineering College, Kanuru, Vijayawada, Andhra Pradesh, India

    Aniruddh Bahadur Yadav & Bandaru Lasya

  2. Department of Electrical Engineering, Indian Institute of Technology, Tirupati, India

    N. V. L. Narasimha Murty & Sreenivasulu Mamilla

  3. Department of Electronics and Communication Engineering, Dayananda Sagar College of Engineering, Bengaluru, Karnataka, India

    Basavaraj S. Sannakashappanavar

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  1. Aniruddh Bahadur Yadav
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  2. N. V. L. Narasimha Murty
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  5. Basavaraj S. Sannakashappanavar
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All authors are aware of this work and contributed equally after the formulation of the experiment by the first author.

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Correspondence to Aniruddh Bahadur Yadav.

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Yadav, A.B., Narasimha Murty, N.V.L., Lasya, B. et al. Density Functional Theory-Based Study of Ag/ZnO Schottky Diode. J. Electron. Mater. 52, 3228–3241 (2023). https://doi.org/10.1007/s11664-023-10297-x

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