Investigation of Electronic Transport Characteristics of co-doped B40 Molecular Junction for Detection of Isoprene: A DFT Study

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Year : 2024 | Volume : | : | Page : –
By
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Jaskaran Singh Phull,

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Harmandar Kaur,

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Manjit Singh,

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Butta Singh,

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Himali Sarangal,

  1. Student, Department of Engineering & Technology, GNDU Regional Campus Jalandhar, Punjab, India
  2. Assistant Professor, Department of Engineering & Technology, GNDU Regional Campus Jalandhar, Punjab, India
  3. Assistant Professor, Department of Engineering & Technology, GNDU Regional Campus Jalandhar, Punjab, India
  4. Associate Professor, Department of Engineering & Technology, GNDU Regional Campus Jalandhar, Punjab, India
  5. Assistant Professor, Department of Engineering & Technology, GNDU Regional Campus Jalandhar, Punjab, India

Abstract document.addEventListener(‘DOMContentLoaded’,function(){frmFrontForm.scrollToID(‘frm_container_abs_127200’);});Edit Abstract & Keyword

The early identification of lung cancer is crucial and it can be diagnosed non-invasively by assessing the exhalation. Analysing a patient’s breath profile can reveal malignant growths in their lungs. In this work, B40 co-doped with indium and iron is used as a molecular junction to sense isoprene, a well-known lung cancer biomarker present in the exhalation. The electronic transport characteristics of the molecular junction designed for isoprene detection are assessed. Using density functional theory, an extensive investigation is conducted in order to analyse the electronic transport properties, such as the density of states and the transmission spectrum for both equilibrium and non-equilibrium conditions of the designed junction to ascertain its ability to detect isoprene. Additionally, the non-equilibrium Green’s function (NEGF) formalism is used to study the transport parameters, such as electrostatic difference potential, conductance and IV characteristics, for the isoprene co-doped B40 molecular junction. Investigation reveals that isoprene in the scattering region improves transmission across the junction and, as a result, raises the conductivity of the co-doped B40 molecular junction. Also, the electronic characteristics investigation shows that the main pathways of transmission in the co-doped B40-isoprene molecular junction are the lowest unoccupied molecular orbitals. The electrostatic difference potential reveals the prevalence of potential difference across the junction leading to ease of conduction. The results of IV analysis show the presence of negative-differential resistance behaviour in the junction.

Keywords: DFT, sensing, borospherene, molecular junction, B40

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How to cite this article:
Jaskaran Singh Phull, Harmandar Kaur, Manjit Singh, Butta Singh, Himali Sarangal. Investigation of Electronic Transport Characteristics of co-doped B40 Molecular Junction for Detection of Isoprene: A DFT Study. Journal of Polymer and Composites. 2024; ():-.
How to cite this URL:
Jaskaran Singh Phull, Harmandar Kaur, Manjit Singh, Butta Singh, Himali Sarangal. Investigation of Electronic Transport Characteristics of co-doped B40 Molecular Junction for Detection of Isoprene: A DFT Study. Journal of Polymer and Composites. 2024; ():-. Available from: https://journals.stmjournals.com/jopc/article=2024/view=0


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Ahead of Print Open Access Original Research
Volume
Received 23/04/2024
Accepted 14/05/2024
Published 10/12/2024
91