Journal of Electronic Materials

, Volume 45, Issue 4, pp 2233–2241 | Cite as

Influence of Boron Substitution on Conductance of Pyridine- and Pentane-Based Molecular Single Electron Transistors: First-Principles Analysis

  • Anurag SrivastavaEmail author
  • B. Santhibhushan
  • Vikash Sharma
  • Kamalpreet Kaur
  • Md. Shahzad Khan
  • Madura Marathe
  • Abir De Sarkar
  • Mohd. Shahid Khan


We have investigated the modeling of boron-substituted molecular single-electron transistor (SET), under the influence of a weak coupling regime of Coulomb blockade between source and drain metal electrodes. The SET consists of a single organic molecule (pyridine/pentane/1,2-azaborine/butylborane) placed over the dielectric, with boron (B) as a substituent. The impact of B-substitution on pyridine and pentane molecules in isolated, as well as SET, environments has been analyzed by using density functional theory-based ab initio packages Atomistix toolkit-Virtual NanoLab and Gaussian03. The performance of proposed SETs was analyzed through charging energies, total energy as a function of gate potential and charge stability diagrams. The analysis confirms that the B-substituted pentane (butylborane) and the boron-substituted pyridine (1,2-azaborine) show remarkably improved conductance in SET environment in comparison to simple pyridine and pentane molecules.


Density functional theory (DFT) boron (B) single-electron transistor (SET) 1,2-azaborine (C4H5NB) butylborane (C4H12B) charge stability diagram threshold voltage (Vthnatural bond orbital (NBO) 


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Copyright information

© The Minerals, Metals & Materials Society 2016

Authors and Affiliations

  • Anurag Srivastava
    • 1
    Email author
  • B. Santhibhushan
    • 1
  • Vikash Sharma
    • 1
    • 2
  • Kamalpreet Kaur
    • 1
    • 2
  • Md. Shahzad Khan
    • 1
  • Madura Marathe
    • 3
  • Abir De Sarkar
    • 4
  • Mohd. Shahid Khan
    • 5
  1. 1.Advanced Materials Research Group, CNT LabABV-Indian Institute of Information Technology and ManagementGwaliorIndia
  2. 2.VLSI Design LaboratoryABV-Indian Institute of Information Technology and ManagementGwaliorIndia
  3. 3.Electronics and Communication EngineeringMaulana Azad National Institute of TechnologyBhopalIndia
  4. 4.Institute of Nano Science and TechnologyMohaliIndia
  5. 5.Department of PhysicsJamia Millia IslamiaNew DelhiIndia

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