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

详细信息    查看全文

• 作者：Anurag Srivastava ; B. Santhibhushan ; Vikash Sharma…
• 关键词：Density functional theory (DFT) ; boron (B) ; single ; electron transistor (SET) ; 1 ; 2 ; azaborine (C4H5NB) ; butylborane (C4H12B) ; charge stability diagram ; threshold voltage (V th) ; natural bond orbital (NBO)
• 刊名：Journal of Electronic Materials
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：45
• 期：4
• 页码：2233-2241
• 全文大小：1,594 KB
• 参考文献：1.T. Skotnicki, J. Hutchby, T.J. King, H.S. Wong, and F. Boeuf, IEEE Circuits Devices Mag. 21, 16 (2005).CrossRef
  2.O. Kumar and M. Kaur, Int. J. VLSI Design Commun. Syst. 1, 24 (2010).CrossRef
  3.S.G. Lias, J.B. Bartmess, J.E. Liebman, J.L. Holmes, R.D. Levin, and W.G. Mallard, J. Phys. Chem. Ref. Data 17, 1 (1988).CrossRef
  4.J.B. Neaton, M.S. Hybertsen, and S.G. Louie, Phys. Rev. Lett. 97, 216405 (2006).CrossRef
  5.J.S. Seldenthuis, H.S.J. van der Zant, M.A. Ratner, and J.M. Thijssen, ACS Nano 2, 1445 (2010).CrossRef
  6.S. Datta, “ECE 453 Lecture 39: Coulomb Blockade” (2004). http://​nanohub.​org/​resources/​756 . Accessed 5 Nov 2014.
  7.A. Sahafi, M.H. Moaiyeri, K. Navi, and O. Hashemipour, J. Comput. Theor. Nanosci. 10, 1171 (2013).CrossRef
  8.W. Wei, H. Jie, and L. Floriana, IEEE Trans. Nanotechnol. 12, 57 (2013).CrossRef
  9.Y.D. Guo, Y. Xiao-Hong, and X. Yang, J. Phys. Chem. C 116, 21609 (2012).CrossRef
  10.S.J. Ray and R. Chowdhury, J. Appl. Phys. 116, 034307 (2014).CrossRef
  11.S.J. Ray, J. Appl. Phys. 118, 034303 (2015).CrossRef
  12.S.J. Ray, Sens. Actuator B Chem. 222, 492 (2016).CrossRef
  13.S.J. Ray, J. Appl. Phys. 116, 244307 (2014).CrossRef
  14.C. Wasshuber, Computational Single-Electronics (New York: Springer, 2001). doi:10.​1007/​978-3-7091-6257-6 .CrossRef
  15.T.A. Fulton and G.J. Dolan, Phys. Rev. Lett. 59, 109 (1987).CrossRef
  16.M. Brandbyge, J.L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro, Phys. Rev. B. 65, 165401 (2002).CrossRef
  17.K. Stokbro, J. Phys. Chem. C 114, 20461 (2010).CrossRef
  18.K. Kaasbjerg and K. Flensberg, Nano Lett. 8, 3809 (2008).CrossRef
  19.Atomistix Toolkit-Virtual Nanolab, Quantum wise A/S. http://​quantumwise.​com . Accessed 15 Nov 2014.
  20.J.C. Riviere, Appl. Phys. Lett. 8, 172 (1966).CrossRef
  21.W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).CrossRef
  22.D. Pawel, Ann. Phys. 152, 239 (1984).CrossRef
  23.M. Brandbyge, K. Nobuhiko, and T. Masaru, Phys. Rev. B 60, 17064 (1999).CrossRef
  24.Z. Yang, B. Wen, R. Melnik, S. Yao, and T. Li, Appl. Phys. Lett. 95, 192101 (2009).CrossRef
  25.H. Liu, W. Ni, J. Zhao, N. Wang, Y. Guo, T. Taketsugu, M. Kiguchi, and K. Murakoshi, J. Chem. Phys. 130, 244501 (2009).CrossRef
  26.M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, and H. Nakai, Gaussian 03, Revision B.02 (Pittsburgh: Gaussian, Inc, 2003).
  27.H.M. Rosenstock, K. Drax, B.W. Steiner, and J.T. Herron, Ion Energetics Data in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, eds. P.J. Linstrom and W.G. Mallard (National Institute of Standards and Technology, Gaithersburg, 2014) p. 20899. http://​webbook.​nist.​gov . For Pyridine: http://​webbook.​nist.​gov/​cgi/​cbook.​cgi?​ID=​C110861&​Units=​SI&​Mask=​20#Ion-Energetics ; For Pentane: http://​webbook.​nist.​gov/​cgi/​cbook.​cgi?​ID=​C109660&​Units=​SI&​Mask=​20#Ion-Energetics .
  28.A. Srivastava, B. Santhibhushan, and P. Dobwal, Int. J. Nanosci. 12, 1350045 (2013).CrossRef
  29.A. Srivastava, B. SanthiBhushan, and P. Dobwal, Appl. Nanosci. 4, 263 (2013).CrossRef
  30.A. Srivastava, K. Kaur, R. Sharma, P. Chauhan, U.S. Sharma, and C. Pathak, J. Electron. Mater. 43, 3449 (2014).CrossRef
  
• 作者单位：Anurag Srivastava (1)
  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. Advanced Materials Research Group, CNT Lab, ABV-Indian Institute of Information Technology and Management, Gwalior, MP, 474015, India
  2. VLSI Design Laboratory, ABV-Indian Institute of Information Technology and Management, Gwalior, MP, 474015, India
  3. Electronics and Communication Engineering, Maulana Azad National Institute of Technology, Bhopal, MP, India
  4. Institute of Nano Science and Technology, Habitat Centre, Phase-10, Sector-64, Mohali, Punjab, 160062, India
  5. Department of Physics, Jamia Millia Islamia, New Delhi, 110025, India
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Optical and Electronic Materials
  Characterization and Evaluation Materials
  Electronics, Microelectronics and Instrumentation
  Solid State Physics and Spectroscopy
  
• 出版者：Springer Boston
• ISSN：1543-186X

文摘

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.