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

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Abstract

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.

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Authors and Affiliations

  1. Advanced Materials Research Group, CNT Lab, ABV-Indian Institute of Information Technology and Management, Gwalior, MP, 474015, India

    Anurag Srivastava, B. Santhibhushan, Vikash Sharma, Kamalpreet Kaur & Md. Shahzad Khan

  2. VLSI Design Laboratory, ABV-Indian Institute of Information Technology and Management, Gwalior, MP, 474015, India

    Vikash Sharma & Kamalpreet Kaur

  3. Electronics and Communication Engineering, Maulana Azad National Institute of Technology, Bhopal, MP, India

    Madura Marathe

  4. Institute of Nano Science and Technology, Habitat Centre, Phase-10, Sector-64, Mohali, Punjab, 160062, India

    Abir De Sarkar

  5. Department of Physics, Jamia Millia Islamia, New Delhi, 110025, India

    Mohd. Shahid Khan

Authors
  1. Anurag Srivastava
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  2. B. Santhibhushan
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  3. Vikash Sharma
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  6. Madura Marathe
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Correspondence to Anurag Srivastava.

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Srivastava, A., Santhibhushan, B., Sharma, V. et al. Influence of Boron Substitution on Conductance of Pyridine- and Pentane-Based Molecular Single Electron Transistors: First-Principles Analysis. J. Electron. Mater. 45, 2233–2241 (2016). https://doi.org/10.1007/s11664-015-4287-2

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  • DOI: https://doi.org/10.1007/s11664-015-4287-2

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