Simulation and Analysis of BDT Molecule with Au Electrodes as a Molecular Switch

Molecular electronics has the potential to miniaturize devices to atomic and molecular scales. This is significant given that CMOS devices are reaching fundamental limitations. The molecular orbital energies have been previously computed for a number of Benzene derivatives. The current flow in 1,4-Benzene Dithiol with Au electrodes has been analyzed using Hamiltonian and self-energies. The single molecule conductance has been experimentally measured using a mechanically break junction technique. The top-hollow and top-top geometry models have been proposed for alkanedithiols. Here, the 1,4-Benzene Dithiol with Au electrodes has been simulated using Density Function Theory. It is seen that the choice of bases functions, bond length and angles is critical for simulation convergence. From the simulation, the molecular orbital energies, potential energy, Band gap energy and Ionization Potential are determined. It is seen that the molecule without Au electrodes has a high band gap energy of 5.5576 eV implying an electrical insulator behavior. This molecule's top-top and top-hollow geometries (with Au electrodes) simulations indicate a slightly higher conductivity and better stability for top-hollow geometry (ON state). These simulations are broadly consistent with the earlier experimental results.

[1]  Mark A. Ratner,et al.  Molecular electronics , 2005 .

[2]  M. Di Ventra,et al.  Molecular electronics by the numbers , 2001 .

[3]  Keivan Navi,et al.  A New Full Adder Cell for Molecular Electronics , 2011, VLSIC 2011.

[4]  Scott Hauck,et al.  The Future of Integrated Circuits: A Survey of Nanoelectronics , 2010, Proceedings of the IEEE.

[5]  Elke Scheer,et al.  Visions for a molecular future. , 2013, Nature nanotechnology.

[6]  Xiaofan Luo,et al.  Molecular Electronics , 2009 .

[7]  M. Reed,et al.  Conductance of a Molecular Junction , 1997 .

[8]  A R Plummer,et al.  Introduction to Solid State Physics , 1967 .

[9]  Dominique Vuillaume.  Molecular Nanoelectronics , 2010, Proceedings of the IEEE.

[10]  B. Tech,et al.  Visions for a Molecular Future , 2015 .

[11]  Gianluca Piccinini,et al.  Molecular transistor circuits: From device model to circuit simulation , 2014, 2014 IEEE/ACM International Symposium on Nanoscale Architectures (NANOARCH).

[12]  K. Navi,et al.  Analytical performance evaluation of molecular logic circuits , 2012, The 16th CSI International Symposium on Computer Architecture and Digital Systems (CADS 2012).

[13]  G. N. Swamy,et al.  Current Transportation in Semiconductor Devices and Molecular Material Devices and Perspectives , 2014 .

[14]  D. Velasco,et al.  Recent advances towards azobenzene-based light-driven real-time information-transmitting materials , 2012, Beilstein journal of organic chemistry.

[15]  Yong-Bin Kim,et al.  A novel design methodology to optimize the speed and power of the CNTFET circuits , 2009, 2009 52nd IEEE International Midwest Symposium on Circuits and Systems.

[16]  Takhee Lee,et al.  Single Molecule Electronic Devices , 2011, Advanced materials.

[17]  Boris I. Yakobson,et al.  FULLERENE NANOTUBES : C1,000,000 AND BEYOND , 1997 .

[18]  R. Tsui.  Molecular-scale engineering for future electronics , 2002, 2002 IEEE International Symposium on Circuits and Systems. Proceedings (Cat. No.02CH37353).

[19]  Yuyuan Tian,et al.  Conductance of single alkanedithiols: conduction mechanism and effect of molecule-electrode contacts. , 2006, Journal of the American Chemical Society.

[20]  M. Tsutsui,et al.  High-conductance states of single benzenedithiol molecules , 2006 .

[21]  J. Wells,et al.  Computational Chemistry for Molecular Electronics , 2003 .

[22]  J.C. Ellenbogen,et al.  Architectures for molecular electronic computers. I. Logic structures and an adder designed from molecular electronic diodes , 2000, Proceedings of the IEEE.

[23]  F. Raymo,et al.  Electron and energy transfer modulation with photochromic switches. , 2005, Chemical Society reviews.

[24]  C. Bauschlicher,et al.  On the current flow for benzene-1,4-dithiol between two Au contacts , 2003 .

[25]  Tohru Yamamoto,et al.  Two-dimensional molecular electronics circuits. , 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.