Modeling of ZnO Based Nano Sensor Device for Evaluating Electronic Interaction with NO2 Pollutant: Combining Multiphysics Simulation and DFT Study

Year : 2025 | Volume : 13 | Special Issue 02 | Page : 211-219
    By

    Indranil Maity,

  • Aman Kumar Jha,

  • Yash Shaw,

  1. Assistant Professor, Department of Electronics and Communication Engineering (ECE), Institute of Engineering and Management (IEM), University of Engineering & Management (UEM), Kolkata, West Bengal, India
  2. Student, Department of Electronics and Communication Engineering (ECE), Institute of Engineering and Management (IEM), Kolkata, West Bengal, India
  3. Student, Department of Electronics and Communication Engineering (ECE), Institute of Engineering and Management (IEM), Kolkata, West Bengal,

Abstract

This study focuses on the designing and modeling of a sensor device employing zinc oxide (ZnO) nanowires (NWs), and the evaluation of the chemical response of the same in the presence of nitrogen dioxide (NO2), which is an acute harmful pollutant for human health and environment. Experimentally synthesized ZnO nanostructures were used as the basis for modeling of the ZnO NWs based sensor device along with a single ZnO NW, utilizing COMSOL Multiphysics (v.4.3). The considered device structure was designed using ZnO NWs array as the central element having two tungsten (W) electrodes. The model was designed on a silicon substrate and ZnO seed layer. Variations in electrical potential and current density were investigated under different voltage inputs. Additionally, Gaussian 09W and GaussView 6.0 were employed to derive the optimized structure of the isolated ZnO NW, along with the calculations of its electronic properties using Density Functional Theory (DFT). A detailed investigation was performed to examine the interaction between nitrogen dioxide (NO2) gas, and a single ZnO nanowire. The result analysis focused on the details of molecular orbitals (MO) with the lowest unoccupied MO state, the highest occupied MO state and the energy gap between two to evaluate the chemical reactivity and stability of the considered system. Additionally, Electrostatic Potential (ESP) plots were examined to visualize the distribution of electron-dense and electron-depleted areas within the considered structure for understanding of the charge density distribution profile. The findings reveal a notable alteration in the electronic properties of the ZnO nanowire following its interaction with NO2. This research identifies that ZnO based nanowire’s structure can be effectively used as a suitable candidate for NO2 sensing. The present work not only deepens the understanding of the electronic properties and chemical behaviour of ZnO NW based nano device, but also lays its foundation for diverse applications in chemical/gas sensing, and nanotechnology.

Keywords: ZnO nanowire, COMSOL Multiphysics simulation, gas sensor, nanotechnology, nano-device modeling

[This article belongs to Special Issue under section in Journal of Polymer and Composites (jopc)]

aWQ6MjA4MDEzfGZpbGVuYW1lOmIyNTBkMzU2LWZpLXBuZy53ZWJwfHNpemU6dGh1bWJuYWls
How to cite this article:
Indranil Maity, Aman Kumar Jha, Yash Shaw. Modeling of ZnO Based Nano Sensor Device for Evaluating Electronic Interaction with NO2 Pollutant: Combining Multiphysics Simulation and DFT Study. Journal of Polymer and Composites. 2025; 13(02):211-219.
How to cite this URL:
Indranil Maity, Aman Kumar Jha, Yash Shaw. Modeling of ZnO Based Nano Sensor Device for Evaluating Electronic Interaction with NO2 Pollutant: Combining Multiphysics Simulation and DFT Study. Journal of Polymer and Composites. 2025; 13(02):211-219. Available from: https://journals.stmjournals.com/jopc/article=2025/view=208021



Browse Figures

References

  1. Betty CA, Choudhury S, Shah A. Nanostructured metal oxide semiconductors and composites for reliable trace gas sensing at room temperature. Surfaces and Interfaces. 2023 Feb 1; 36:102560.
  2. Zhang S, Song P, Wang Q, Ding Y. Ultra-sensitive triethylamine gas sensor based on ZnO/MoO3 heterostructures with ppb level detection. Sensors and Actuators B: Chemical. 2023 Mar 15; 379:133239.
  3. Woo HS, Na CW, Lee JH. Design of highly selective gas sensors via physicochemical modification of oxide nanowires: overview. Sensors. 2016 Sep 20; 16(9):1531.
  4. Saini G, Kumari P, Sharma B.S. Examination of nano-crystalline zinc oxide and zinc oxide doped with aluminum using micro-Raman technology, RP Current Trends in Applied Science. 2022; 1: 21–25.
  5. Sun K, Zhan G, Zhang L, Wang Z, Lin S. Highly sensitive NO2 gas sensor based on ZnO nanoarray modulated by oxygen vacancy with Ce doping. Sensors and Actuators B: Chemical. 2023 Mar 15; 379:133294.
  6. Maity I, Acharyya D, Huang K, Chung P, Ho M, Bhattacharyya P. A comparative study on performance improvement of ZnO nanotubes based alcohol sensor devices by Pd and rGO hybridization. IEEE Transactions on Electron Devices. 2018 Jun 29; 65(8):3528-34.
  7. Maity I. Cadence Virtuoso based circuit simulation of universal logic gates: A board tutorial. RP Current Trends in Engineering and Technology. 2024; 3: 1–7.
  8. Acar C, Dincer I, Naterer GF. Review of photocatalytic water‐splitting methods for sustainable hydrogen production. International Journal of Energy Research. 2016 Sep; 40(11):1449-73.
  9. Ansari G, Pal A, Srivastava AK, Verma G. Detection of hemoglobin concentration in human blood samples using a zinc oxide nanowire and graphene layer heterostructure based refractive index biosensor. Optics & Laser Technology. 2023 Sep 1; 164:109495.
  10. Maity I, Ghosh K, Rahaman H, Bhattacharyya P. Tuning of electronic properties of edge oxidized armchair graphene nanoribbon by the variation of oxygen amounts and positions. Journal of Materials Science: Materials in Electronics. 2017 Jun; 28: 9039-47.
  11. Prasad B, Bali R. Mathematical study of nanocomposites for drug delivery in capillary. RP Materials: Proceedings. 2023; 2(1): 1–10.
  12. Kumari M. Micro-Raman investigation of nano-crystalline ZnO and ZnO doped with Al, RP Current Trends in Engineering and Technology. 2022; 1: 57–61.
  13. Guo LY, Xia SY, Sun H, Li CH, Long Y, Zhu C, Gui Y, Huang Z, Li J. A DFT study of the Ag-doped h-BN monolayer for harmful gases (NO2, SO2F2, and NO). Surfaces and Interfaces. 2022 Aug 1; 32:102113.
  14. Zhao S, Liu S, Sun Y, Liu Y, Beazley R, Hou X. Assessing NO2-related health effects by non-linear and linear methods on a national level. Science of the Total Environment. 2020 Nov 20; 744:140909.
  15. Stiller M, Barzola-Quiquia J, Zoraghi M, Esquinazi P. Electrical properties of ZnO single nanowires. Nanotechnology. 2015 Sep 11; 26(39): 395703.
  16. Subannajui K, Kim DS, Zacharias M. Electrical analysis of individual ZnO nanowires. Journal of Applied Physics. 2008 Jul 1; 104(1).
  17. Yong Y, Su X, Zhou Q, Kuang Y, Li X. The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2. Scientific reports. 2017 Dec 13; 7(1): 17505.
  18. Kumar U, Huang SM, Deng ZY, Yang CX, Haung WM, Wu CH. Comparative DFT dual gas adsorption model of ZnO and Ag/ZnO with experimental applications as gas detection at ppb level. Nanotechnology. 2021 Dec 16; 33(10):105502.
  19. Ali M, Tit N, Yamani ZH. Role of defects and dopants in zinc oxide nanotubes for gas sensing and energy storage applications. International Journal of Energy Research. 2020 Oct 25; 44(13):10926-36.
  20. Dutta K, Banerjee N, Mishra H, Bhattacharyya P. Performance improvement of Pd/ZnO-NR/Si MIS gas sensor device in capacitive mode: Correlation with equivalent-circuit elements. IEEE Transactions on Electron Devices. 2016 Feb 8; 63(3):1266-73.
  21. Maity I, Ghosh K, Rahaman H, Bhattacharyya P. Selectivity tuning of graphene oxide based reliable gas sensor devices by tailoring the oxygen functional groups: A DFT study based approach. IEEE Transactions on Device and Materials Reliability. 2017 Oct 25; 17(4):738-45.
  22. Singh JS, Khan MS, Uddin S. A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO–LUMO, MEPs/ESPs and thermodynamic properties. Polymer Bulletin. 2023 Mar; 80(3):3055-83.
  23. Maity I, Bhattacharyya P. Room temperature acetone sensing performance of rGO-ZnO nanotubes binary hybrid structure. Sensor Letters. 2019 Jun 1; 17(6):417-22.
  24. Mahmood A, Akram T, de Lima EB. Syntheses, spectroscopic investigation and electronic properties of two sulfonamide derivatives: a combined experimental and quantum chemical approach. Journal of Molecular Structure. 2016 Mar 15; 1108:496-507.
  25. Chen Y, Gui Y, Chen X. Adsorption and gas-sensing properties of C2H4, CH4, H2, H2O on metal oxides (CuO, NiO) modified SnS2 monolayer: A DFT study. Results in Physics. 2021 Sep 1; 28:104680.
  26. Maity I, Nagasawa H, Tsuru T, Bhattacharyya P. Correlation between ammonia selectivity and temperature dependent functional group tuning of GO. IEEE Transactions on Nanotechnology. 2020 Dec 18; 20:129-36.
Special Issue Subscription Original Research
Volume 13
Special Issue 02
Received 12/08/2024
Accepted 02/12/2024
Published 27/01/2025
Publication Time 168 Days
Total Visits: 36


My IP

PlumX Metrics