Abstract
Molecular transistor is a good candidate as substitute of CMOS device due to small size, expected good performance and suitability to be included in high density-circuits. To date a lot of effort has been carried out to understand the conduction properties in molecular devices. However, minor effort has been devoted to reduce their computational complexity to obtain a compact molecular model. First-principle based methods frequently used are highly computational demanding for a single device, thus they are not suitable for complex circuit design. In this paper we present an accurate and at the same time computationally efficient method (named Efficient and Effective model based on Broadening level, Evaluation of peaks, SCF and discrete levels, ee-besd) to calculate the electron transport characteristics of molecular transistors in presence of applied bias and gate voltages. The results obtained show a remarkable improvement in terms of computational time with respect to existing approaches, while maintaining a very good accuracy. Finally, the ee-besd model has been embedded in a circuit level simulator in order to show its functionalities and, particularly, its computational cost. This is shown to be affordable even for circuits based on a high number of devices.
Similar content being viewed by others
References
Tsui, R.: Molecular-scale engineering for future electronics. In: IEEE International Symposium on Circuits and Systems, 2002. ISCAS 2002, vol. 2, pp. II–41. IEEE, (2002)
Pulimeno, A., Graziano, M., Demarchi, D., Piccinini, G.: Towards a molecular qca wire: simulation of write-in and read-out systems. Solid State Electron. 77, 101–107 (2012)
Goldstein, S.C., Budiu, M.: Molecules, gates, circuits, computers. Molecular Nanoelectronics. American Scientific Publishers, Stevenson Ranch (2003)
Pulimeno, A., Graziano, M., Piccinini, G.: Molecule interaction for QCA computation. In: IEEE International Conference on Nanotechnology, pp. 1–5, (2012)
Haselman, M., Hauck, S.: The future of integrated circuits: a survey of nanoelectronics. Proc. IEEE 98(1), 11–38 (2010)
Awais, M., Vacca, M., Graziano, M., Masera, G.: Quantum dot cellular automata check node implementation for LDPC decoders. IEEE Trans. Nanotechnol. 12(3), 368–377 (2013)
Stan, M.R., Franzon, P.D., Goldstein, S.C., Lach, J.C., Ziegler, M.M.: Molecular electronics: from devices and interconnect to circuits and architecture. Proc. IEEE 91(11), 1940–1957 (2003)
Condo, C., Martina, M., Masera, G.: lsi implementation of a multi-mode turbo/ldpc decoder architecture. IEEE Trans. Circuits Syst. I 60(6), 1441–1454 (2013). cited By 10
Lei, C., Pamunuwa, D., Bailey, S., Lambert, C.: Design of robust molecular electronic circuits. In: IEEE International Symposium on Circuits and Systems, 2009. ISCAS 2009, pp. 1819–1822, (2009)
Pulimeno, Azzurra, Graziano, Mariagrazia, Piccinini, Gianluca: Udsm trends comparison: from technology roadmap to ultrasparc niagara2. IEEE Trans. Very Large Scale Integr. (VLSI) Syst. 20(7), 1341–1346 (2012)
Casu, Mario Roberto, Graziano, Mariagrazia, Masera, Guido, Piccinini, Gianluca, Zamboni, Maurizio: An electromigration and thermal model of power wires for a priori high-level reliability prediction. IEEE Trans. Very Large Scale Integr. (VLSI) Syst. 12, 349–358 (2004)
Rattalino, I., Motto, P., Piccinini, G., Demarchi, D.: A new validation method for modeling nanogap fabrication by electromigration, based on the resistance-voltage (r-v) curve analysis. Phys. Lett. Sect. A 376(30–31), 2134–2140 (2012). cited By 6
Frache, S., Chiabrando, D., Graziano, M., Vacca, M., Boarino, L., Zamboni, M.: Enabling design and simulation of massive parallel nanoarchitectures. J. Parallel Distrib. Comput. 74(6), 2530–2541 (2014). cited By 3
Hoffmann, Roald: An extended Hückel theory. I. Hydrocarbons. J. Chem. Phys. 39, 1397 (1963)
SanchezPortal, Daniel, Ordejon, Pablo, Artacho, Emilio, Soler, Jose M.: Density-functional method for very large systems with LCAO basis sets. Int. J. Quantum Chem. 65(5), 453–461 (1997)
Brandbyge, Mads, Mozos, José-Luis, Ordejón, Pablo, Taylor, Jeremy, Stokbro, Kurt: Density-functional method for nonequilibrium electron transport. Phys. Rev. B 65(16), 165401 (2002)
Datta, S.: The non-equilibrium Green’s function (NEGF) formalism: an elementary introduction. In: IEDM’02. International Electron Devices Meeting, 2002, pp. 703–706. IEEE, (2002)
Derosa, P.A., Jorge, M.: Electron transport through single molecules: scattering treatment using density functional and Green function theories. J. Phys. Chem. B 105(2), 471–481 (2001)
Aviram, A., Ratner, M.A.: Molecular rectifiers. Chem. Phys. Lett. 29(2), 277–283 (1974)
Di Ventra, M., Lang, N.D., Pantelides, S.T.: Electronic transport in single molecules. Chem. Phys. 281(2), 189–198 (2002)
Song, H., Reed, M.A., Lee, T.: Single molecule electronic devices. Adv. Mater. 23(14), 1583–1608 (2011)
Chen, X., Braunschweig, A.B., Wiester, M.J., Yeganeh, S., Ratner, M.A., Mirkin, C.A.: Spectroscopic tracking of molecular transport junctions generated by using click chemistry. Angew. Chem. Int. Ed. 48(28), 5178–5181 (2009)
Song, H., Kim, Y., Jeong, H., Reed, M.A., Lee, T.: Coherent tunneling transport in molecular junctions. J. Phys. Chem. C 114, 20431–20435 (2010)
Yamada, R., Kumazawa, H., Noutoshi, T., Tanaka, S., Tada, H.: Electrical conductance of oligothiophene molecular wires. Nano Lett. 8(4), 1237–1240 (2008)
Yamada, R., Kumazawa, H., Tanaka, S., Tada, H.: Electrical resistance of long oligothiophene molecules. Appl. Phys. Express 2(2), 5002 (2009)
Zotti, L.A., Kirchner, T., Cuevas, J.C., Pauly, F., Huhn, T., Scheer, E., Erbe, A.: Revealing the role of anchoring groups in the electrical conduction through single-molecule junctions. Small 6(14), 1529–1535 (2010)
Lee, Jeong-O, Lientschnig, Gnther, Wiertz, Frank, Struijk, Martin, Janssen, Rne A.J., Egberink, Richard, Reinhoudt, David N., Hadley, Peter, Dekker, Cees: Absence of strong gate effects in electrical measurements on phenylene-based conjugated molecules. Nano Lett. 3(2), 113–117 (2003)
Song, H., Kim, Y., Jang, Y.H., Jeong, H., Reed, M.A., Lee, T.: Observation of molecular orbital gating. Nature 462(7276), 1039–1043 (2009)
Datta, S.S., Strachan, D.R., Johnson, A.T.C.: Gate coupling to nanoscale electronics. Phys. Rev. B 79(20), 205404 (2009)
Xiao, K., Liu, Y., Qi, T., Zhang, W., Wang, F., Gao, J., Qiu, W., Ma, Y., Cui, G., Chen, S., Zhan, X., Yu, G., Qin, J., Hu, W., Zhu, D.: A highly -stacked organic semiconductor for field-effect transistors based on linearly condensed pentathienoacene. J. Am. Chem. Soc. 127(38), 13281–13286 (2005)
Zhu, Minliang, Luo, Hao, Wang, Liping, Guo, Yunlong, Zhang, Weifeng, Liu, Yunqi, Yu, Gui: The synthesis of 2,6-dialkylphenyldithieno[3,2-b:2,3-d]thiophene derivatives and their applications in organic field-effect transistors. Dyes Pigments 98(1), 17–24 (2013)
Mahmoud, A., Lugli, P.: First-principles study of a novel molecular rectifier. IEEE Trans. Nanotechnol. 12(5), 719–724 (2013)
Feng, G., Wijesekera, N., Beck, T.L.: Real-space multigrid method for linear-response quantum transport in molecular electronic devices. IEEE Trans. Nanotechnol. 6(2), 238–244 (2007)
Bai, P., Li, E., Collier, P., et al.: Theoretical investigation of metal-molecule interface with terminal groups. IEEE Trans. Nanotechnol. 4(4), 422–429 (2005)
Fransson, J., Bengone, O.M., Larsson, J.A., Greer, J.C.: A physical compact model for electron transport across single molecules. IEEE Trans. Nanotechnol. 5(6), 745–749 (2006)
Datta, S.: Quantum Transport: Atom to Transistor. Cambridge University Press, Cambridge (2005)
Zahid, F., Paulsson, M., Datta, S.: Electrical conduction through molecules. Adv. Semicond. Org. Nano Tech. (2003)
Datta, S.: Electronic transport in mesoscopic systems. Cambridge University Press, Cambridge (1997)
Hou, D., Wei, J.H.: The difficulty of gate control in molecular transistors. In: ArXiv e-prints, (2011)
Kaun, C.C., Seideman, T.: The gating efficiency of single-molecule transistors. J. Comput. Theor. Nanosci. 3(6), 951–956 (2006)
Mahmoud, A., Lugli, P.: Transport characterization of a gated molecular device with negative differential resistance. In: 12th IEEE Conference on Nanotechnology (IEEE-NANO), 2012, pp. 1–5. IEEE, (2012)
Xu, Y., Fang, C., Cui, B., Ji, G., Zhai, Y., Liu, D.: Gated electronic currents modulation and designs of logic gates with single molecular field effect transistors. Appl. Phys. Lett. 99(4), 043304–043304 (2011)
Maiti, S.K.: Multi-terminal quantum transport through a single benzene molecule: evidence of a molecular transistor. Solid State Commun. 150(29), 1269–1274 (2010)
Mahmoud, A., Lugli, P.: Towards circuit modeling of molecular devices. IEEE Trans. Nanotechnol. 13(3), 510–516 (2014)
Atomistix ToolKit version 12.8 quantumwise a/s
Brandbyge, M., Mozos, J.-L., Ordejón, P., Taylor, J., Stokbro, K.: Density-functional method for nonequilibrium electron transport. Phys. Rev. B 65, 165401 (2002)
Sørensen, H.H.B., Hansen, P.C., Petersen, D.E., Skelboe, S., Stokbro, K.: Krylov subspace method for evaluating the self-energy matrices in electron transport calculations. Phys. Rev. B 77, 155301 (2008)
Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D.: The siesta method for ab initio order-n materials simulation. J. Phys. 14(11), 2745 (2002)
Ai, Y., Zhang, H.-L.: Construction and conductance measurement of single molecule junctions. Acta Phys. Chim. Sin. 28(10), 2237–2248 (2012)
VHDL analog and mixed-signal extensions, 1999, IEEE Std. 1076.1
Zahir, A., Zaidi, S.A.A., Pulimeno, A., Graziano, M., Demarchi, D., Masera, G., Piccinini, G.: Molecular transistor circuits: From device model to circuit simulation. In: 2014 IEEE/ACM International Symposium on Nanoscale Architectures (NANOARCH), pp. 129–134, (2014)
Zahir, A., Mahmoud, A., Pulimeno, A., Graziano, M., Piccinini, G., Lugli, P.: Hierarchical modeling of opv-based crossbar architectures. In 2014 14th IEEE Conference on Nanotechnology (IEEE-NANO), pp. 1–5. IEEE, (2014)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Zahir, A., Pulimeno, A., Demarchi, D. et al. EE-BESD: molecular FET modeling for efficient and effective nanocomputing design. J Comput Electron 15, 479–491 (2016). https://doi.org/10.1007/s10825-015-0777-y
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10825-015-0777-y