STM Journals Peer-reviewed research from Consortium e-Learning Network

Journal of Polymer & Composites Original Research Special issue Open Access

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

  1. Jaskaran Singh Phull Department of Engineering & Technology, GNDU Regional Campus, Jalandhar
  2. Harmandar Kaur Department of Engineering & Technology, GNDU Regional Campus, Jalandhar
  3. Manjit Singh Department of Engineering & Technology, GNDU Regional Campus, Jalandhar
  4. Butta Singh Department of Engineering & Technology, GNDU Regional Campus, Jalandhar
  5. Himali Sarangal Department of Engineering & Technology, GNDU Regional Campus,Jalandhar

Abstract

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

References (18)

  1. Novoselov KS, Geim AK, Morozov SV, et al. Electric Field Effect in Atomically Thin Carbon Films. Science 2004; 306 (5696): 666-9p.
  2. Song X, Hu J, Zeng H. Two-dimensional Semiconductors: Recent Progress and Future Perspectives. Mater. Chem. C 2013; 1 (17): 2952-69p.
  3. Szwacki NG, Sadrzadeh A, Yakobson BI, B80 fullerene: an ab initio prediction of geometry, stability, and electronic structure, Rev. Lett. 2007; 98 (166804). Erratum: Phys. Rev. Lett. 2008; 100 (159901).
  4. Omidvar A. Dissociation of O2 molecule on Fe/Nx clusters embedded in C60 fullerene, carbon nanotube and graphene, Met. 2017; 234: 38–46p.
  5. Zhai H, Zhao Y, Li W et al. Observation of an all-boron fullerene. Chem. 2014; 6(8):727–31p.
  6. Gao, F. Ma, Y. Jiao et al. Modelling CO2 adsorption and separation on experimentally-realized B40 fullerene, Comput. Mater. Sci. 2015; 108(Part A): 38–41p.
  7. Moradi M, Vahabi V, Bodaghi A. Computational study on the fullerene-like B40 borospherene properties and interaction with ammonia. Mol. Liq. 2016; 223, 315–20p. https://doi.org/10. 1016/j.molliq.2016.07.147
  8. Maniei Z, Shakerzadeh E, Mahdavifar Z. Theoretical approach into potential possibility of efficient NO2 detection via B40 and Li@B40 fullerenes, Phys. Lett. 2018; 691: 360–65p.
  9. Lin B, Dong H, Du C, Hou T, Lin H, Li Y. B40fullerene as a highly sensitive molecular device for NH3detection at low bias: a first-principles study. Nanotechnology. 2016;27(7):075501. doi:10.1088/0957-4484/27/7/075501
  10. Phull JS, Kaur H, Singh P, Walia GK, Randhawa DKK. Investigation of Bulk, Electronic and Transport Properties of Armchair Silicene Nanoribbon as Liquefied Petroleum Gas Combustion Indicator: A DFT Study. Lecture Notes in Electrical Engineering. 2024:273-287. doi:10.1007/978-981-99-7077-3_27
  11. Phull JS, Kaur H, Singh M, Singh B, Sarangal H. A First Principles Investigation of the Bulk and Electronic Properties of Doped Armchair Graphene Nanoribbon for Sensing Dimethyl Disulphide. Materials Science Forum. 2023;1100:77-88. doi:10.4028/p-en9l10
  12. Phull JS, Kaur H, Singh M, Singh B, Sarangal H, Kaur S, et al. Investigation of the Bulk and Electronic Properties of Boron/Nitrogen/Indium Doped Armchair Graphene Nanoribbon for Sensing Plant VOC: A DFT Study. Communications in Computer and Information Science. 2023:239-251. doi:10.1007/978-3-031-43605-5_18
  13. Hamadi H, Shakerzadeh E, Esrafili MD. Exploring the potential use of Fe-decorated B40 borospherene as a prospective catalyst for oxidation of methane to methanol. Journal of Molecular Graphics and Modelling. 2023;118:108369. doi:10.1016/j.jmgm.2022.108369
  14. Atomistic Toolkit Manual, Quantumwise Inc. Atomistix toolkit version 13.8.0, Quantumwise A/S. http://quantumwise.com
  15. Perdew JP, Burke K, Ernzerhof M, Generalized gradient approximation made simple, Rev. Lett. 1996; 77:3865-68p.
  16. Chen Q, Li WL, Zhao YF et al. Experimental and theoretical evidence of an axially chiral borospherene, ACS Nano 2015; 9(1):754-60p.
  17. Tai TB, Nguyen MT. A new chiral boron cluster B44 containing nonagonal holes, Chem. Commun. 2016; 52:1653–6p.
  18. Brandbyge M, Mozos JL, Ordejon P et al. Density-functional method for non equilibrium electron transport. Rev. B 2002; 65(165401) https://doi.org/10.1103/PhysR evB.65.165401
Support