Birck Nanotechnology Center

BNC/NCN affiliated publications

Computational Nanotechnology

 

2011

Boykin, T.B., Luisier, M., Klimeck, G., Jiang, X.P., Kharche, N., Zhou, Y. and Nayak, S.K. Accurate six-band nearest-neighbor tight-binding model for the pi-bands of bulk graphene and graphene nanoribbons. Journal of Applied Physics, 109(10).

Chen, L.L., Bao, H., Tan, T.Z., Prezhdo, O.V. and Ruan, X.L. Shape and Temperature Dependence of Hot Carrier Relaxation Dynamics in Spherical and Elongated CdSe Quantum Dots. Journal of Physical Chemistry C, 115(23), 11400-11406.

Daskin, A. and Kais, S. Decomposition of unitary matrices for finding quantum circuits: Application to molecular Hamiltonians. Journal of Chemical Physics, 134(14).

Daskin, A. and Kais, S. Group leaders optimization algorithm. Molecular Physics, 109(5), 761-772.

Jeong, C., Datta, S. and Lundstrom, M. Full dispersion versus Debye model evaluation of lattice thermal conductivity with a Landauer approach. Journal of Applied Physics, 109(7).

Jeong, C. and Lundstrom, M. On Electronic Structure Engineering and Thermoelectric Performance. Journal of Electronic Materials, 40(5), 738-743.

Kharche, N., Klimeck, G., Kim, D.H., del Alamo, J.A. and Luisier, M. Multiscale Metrology and Optimization of Ultra-Scaled InAs Quantum Well FETs. IEEE Transactions on Electron Devices, 58(7), 1963-1971.

Kim, H. and Strachan, A. Molecular dynamics characterization of the contact between clean metallic surfaces with nanoscale asperities. Physical Review B, 83(2).

Kim, S., Luisier, M., Paul, A., Boykin, T.B. and Klimeck, G. Full Three-Dimensional Quantum Transport Simulation of Atomistic Interface Roughness in Silicon Nanowire FETs. IEEE Transactions on Electron Devices, 58(5), 1371-1380.

Kubis, T. Assessment of approximations in nonequilibrium Green's function theory. Physical Review B, 83(19).

Lemeshko, M., Mustafa, M., Kais, S. and Friedrich, B. Supersymmetry identifies molecular Stark states whose eigenproperties can be obtained analytically. New Journal of Physics, 13.

Li, C.Y. and Strachan, A. Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA. Polymer, 52(13), 2920-2928.

Mehrotra, S.R., Paul, A. and Klimeck, G. Atomistic approach to alloy scattering in Si(1-x)Ge(x). Applied Physics Letters, 98(17).

Neophytou, N., Klimeck, G. and Kosina, H. Subband engineering for p-type silicon ultra-thin layers for increased carrier velocities: An atomistic analysis. Journal of Applied Physics, 109(5).

Paul, A. and Klimeck, G. Atomistic study of electronic structure of PbSe nanowires. Applied Physics Letters, 98(21).

Qiu, B., Sun, L. and Ruan, X.L. Lattice thermal conductivity reduction in Bi(2)Te(3) quantum wires with smooth and rough surfaces: A molecular dynamics study. Physical Review B, 83(3).

Rahman, R., Verduijn, J., Kharche, N., Lansbergen, G.P., Klimeck, G., Hollenberg, L.C.L. and Rogge, S. Engineered valley-orbit splittings in quantum-confined nanostructures in silicon. Physical Review B, 83(19).

Rahman, R.R.R., Park, S.H., Klimeck, G. and Hollenberg, L.C.L. Stark tuning of the charge states of a two-donor molecule in silicon. Nanotechnology, 22(22).

Usman, M., Heck, S., Clarke, E., Spencer, P., Ryu, H., Murray, R. and Klimeck, G. Experimental and theoretical study of polarization-dependent optical transitions in InAs quantum dots at telecommunication-wavelengths (1300-1500 nm). Journal of Applied Physics, 109(10).

Usman, M., Tan, Y.H.M., Ryu, H., Ahmed, S.S., Krenner, H.J., Boykin, T.B. and Klimeck, G. Quantitative excited state spectroscopy of a single InGaAs quantum dot molecule through multi-million-atom electronic structure calculations. Nanotechnology, 22(31).

Venkattraman, A. and Alexeenko, A.A. Direct simulation Monte Carlo study of effects of thermal nonuniformities in electron-beam physical vapor deposition. Journal of Vacuum Science & Technology A, 29(4).

Wu, X.W., Moon, R.J. and Martini, A. Calculation of single chain cellulose elasticity using fully atomistic modeling. TAPPI Journal, 10(4), 37-42.

Zhu, J., Kais, S., Rebentrost, P. and Aspuru-Guzik, A. Modified Scaled Hierarchical Equation of Motion Approach for the Study of Quantum Coherence in Photosynthetic Complexes. Journal of Physical Chemistry B, 115(6), 1531-1537.

 

2010

Kim, S., Janes, D.B., Mohammadi, S., Back, J. and Shim, M. DC modeling and the source of flicker noise in passivated carbon nanotube transistors. Nanotechnology, 2010, 21(38).

Agarwal, S., Klimeck, G. and Luisier, M. Leakage-Reduction Design Concepts for Low-Power Vertical Tunneling Field-Effect Transistors. IEEE Electron Device Letters, 2010, 31(6), 621-623.

Bocklin, C., Veprek, R.G., Steiger, S. and Witzigmann, B. Computational study of an InGaN/GaN nanocolumn light-emitting diode. Physical Review B, 2010, 81(15).

Boykin, T.B., Luisier, M. and Klimeck, G. Current density and continuity in discretized models. European Journal of Physics, 2010, 31(5), 1077-1087.

Boykin, T.B., Luisier, M., Salmani-Jelodar, M. and Klimeck, G. Strain-induced, off-diagonal, same-atom parameters in empirical tight-binding theory suitable for 110 uniaxial strain applied to a silicon parametrization. Physical Review B, 2010, 81(12).

Huang, Z., Fisher, T.S. and Murthy, J.Y. Simulation of phonon transmission through graphene and graphene nanoribbons with a Green's function method. Journal of Applied Physics, 2010, 108(9).

Jeong, C., Kim, R., Luisier, M., Datta, S. and Lundstrom, M. On Landauer versus Boltzmann and full band versus effective mass evaluation of thermoelectric transport coefficients. Journal of Applied Physics, 2010, 107(2).

Kim, H. and Strachan, A. Nanoscale Metal-Metal Contact Physics from Molecular Dynamics: The Strongest Contact Size. Physical Review Letters, 2010, 104(21).

Koybasi, O., Bolla, G. and Bortoletto, D. Guard Ring Simulations for n-on-p Silicon Particle Detectors. IEEE Transactions on Nuclear Science, 2010, 57(5), 2978-2986.

Koybasi, O., Bortoletto, D., Hansen, T.E., Kok, A., Hansen, T.A., Lietaer, N., Jensen, G.U., Summanwar, A., Bolla, G. and Kwan, S.W.L. Design, Simulation, Fabrication, and Preliminary Tests of 3D CMS Pixel Detectors for the Super-LHC. IEEE Transactions on Nuclear Science, 2010, 57(5), 2897-2905.

Li, C.Y. and Strachan, A. Molecular simulations of crosslinking process of thermosetting polymers. Polymer, 2010, 51(25), 6058-6070.

Luisier, M. and Klimeck, G. Numerical strategies towards peta-scale simulations of nanoelectronics devices. Parallel Computing, 2010, 36(2-3), 117-128.

Luisier, M. and Klimeck, G. Simulation of nanowire tunneling transistors: From the Wentzel-Kramers-Brillouin approximation to full-band phonon-assisted tunneling. Journal of Applied Physics, 2010, 107(8).

Paul, A., Mehrotra, S., Luisier, M. and Klimeck, G. Performance Prediction of Ultrascaled SiGe/Si Core/Shell Electron and Hole Nanowire MOSFETs. IEEE Electron Device Letters, 2010, 31(4), 278-280.

Qiu, B. and Ruan, X.L. Thermal conductivity prediction and analysis of few-quintuple Bi2Te3 thin films: A molecular dynamics study. Applied Physics Letters, 2010, 97(18).

Rahman, R., Muller, R.P., Levy, J.E., Carroll, M.S., Klimeck, G., Greentree, A.D. and Hollenberg, L.C.L. Coherent electron transport by adiabatic passage in an imperfect donor chain. Physical Review B, 2010, 82(15).

Shin, M., Lee, S. and Klimeck, G. Computational Study on the Performance of Si Nanowire pMOSFETs Based on the k . p Method. IEEE Transactions on Electron Devices, 2010, 57(9), 2274-2283.

Strachan, A., Klimeck, G. and Lundstrom, M. Cyber-Enabled Simulations in Nanoscale Science and Engineering INTRODUCTION. Computing in Science & Engineering, 2010, 12(2), 12-17.

Tettamanzi, G.C., Lansbergen, G.P., Paul, A., Lee, S., Deosarran, P.A., Collaert, N., Klimeck, G., Biesemans, S. and Rogge, S. Sub-threshold study of undoped trigate nFinFET. Thin Solid Films, 2010, 518(9), 2521-2523.

Tettamanzi, G.C., Paul, A., Lansbergen, G.P., Verduijn, J., Lee, S., Collaert, N., Biesemans, S., Klimeck, G. and Rogge, S. Thermionic Emission as a Tool to Study Transport in Undoped nFinFETs. IEEE Electron Device Letters, 2010, 31(2), 150-152.

Thompson, A. and Strachan, A. Complex martensitic nanostructure in Zr nanowires: A molecular dynamics study. Physical Review B, 2010, 81(8).

Vishnu, K.G. and Strachan, A. Phase stability and transformations in NiTi from density functional theory calculations. Acta Materialia, 2010, 58(3), 745-752.

Wu, W.Z., Ye, H.A. and Ruan, X.L. Luminescence dynamics of Te doped CdS quantum dots at different doping levels. Nanotechnology, 2010, 21(26).

Xu, K. and Ye, P.D. Theoretical Study of Atomic Layer Deposition Reaction Mechanism and Kinetics for Aluminum Oxide Formation at Graphene Nanoribbon Open Edges. Journal of Physical Chemistry C, 2010, 114(23), 10505-10511.

Xu, Q., Kais, S., Naumov, M. and Sameh, A. Exact calculation of entanglement in a 19-site two-dimensional spin system. Physical Review A, 2010, 81(2).

 

2009

Kharche, N., Kim, S., Boykin, T.B. and Klimeck, G. Valley degeneracies in (111) silicon quantum wells. Applied Physics Letters, 2009, 94(4).

Luisier, M. and Klimeck, G. Performance analysis of statistical samples of graphene nanoribbon tunneling transistors with line edge roughness. Applied Physics Letters, 2009, 94(22).

Luisier, M. and Klimeck, G. Atomistic Full-Band Design Study of InAs Band-to-Band Tunneling Field-Effect Transistors. IEEE Electron Device Letters, 2009, 30(6), 602-604.

Lynch, K., Thompson, A. and Strachan, A. Coarse grain modeling of spall failure in molecular crystals: role of intra-molecular degrees of freedom. Modelling and Simulation in Materials Science and Engineering, 2009, 17(1).

Luisier, M. and Klimeck, G. Atomistic full-band simulations of silicon nanowire transistors: Effects of electron-phonon scattering. Physical Review B, 2009, 80(15).

Luisier, M., Klimeck, G. Performance Comparisons of Tunneling Field-Effect Transistors made of InSb, Carbon, and GaSb-InAs Broken Gap Heterostructures. 2009 IEEE International Electron Devices Meeting, pp. 853-8562009).

Luisier, M., Klimeck, G. Investigation of InxGa1-xAs Ultra-Thin-Body Tunneling FETs using a Full-Band and Atomistic Approach. 2009 International Conference on Simulation of Semiconductor Processes and Devices, pp. 67-702009).

Mehrotra, S., Paul, A., Luisier, M., Klimeck, G. Surface and Orientation dependence on performance of Trigated Silicon Nanowire pMOSFETs. 2009 IEEE Workshop on Microelectronics and Electron Devices, pp. 45-482009).

Neophytou, N. and Klimeck, G. Design Space for Low Sensitivity to Size Variations in [110] PMOS Nanowire Devices: The Implications of Anisotropy in the Quantization Mass. Nano Letters, 2009, 9(2), 623-630.

Neophytou, N., Rakshit, T. and Lundstrom, M.S. Performance Analysis of 60-nm Gate-Length III-V InGaAs HEMTs: Simulations Versus Experiments. IEEE Transactions on Electron Devices, 2009, 56(7), 1377-1387.

Park, S.H., Rahman, R., Klimeck, G. and Hollenberg, L.C.L. Mapping Donor Electron Wave Function Deformations at a Sub-Bohr Orbit Resolution. Physical Review Letters, 2009, 103(10).

Park, Y., Atkulga, H.M., Grama, A. and Strachan, A. Strain relaxation in Si/Ge/Si nanoscale bars from molecular dynamics simulations. Journal of Applied Physics, 2009, 106(3).

Paul, A., Mehrotra, S., Klimeck, G., Luisier, M. On the validity of the top of the barrier quantum transport model for ballistic nanowire MOSFETs. IWCE-13: 2009 13th International Workshop on Computational Electronics, pp. 173-1762009).

Rahman, R., Lansbergen, G.P., Park, S.H., Verduijn, J., Klimeck, G., Rogge, S. and Hollenberg, L.C.L. Orbital Stark effect and quantum confinement transition of donors in silicon. Physical Review B, 2009, 80(16).

Rahman, R., Park, S.H., Boykin, T.B., Klimeck, G., Rogge, S. and Hollenberg, L.C.L. Gate-induced g-factor control and dimensional transition for donors in multivalley semiconductors. Physical Review B, 2009, 80(15).

Rahman, R., Park, S.H., Cole, J.H., Greentree, A.D., Muller, R.P., Klimeck, G. and Hollenberg, L.C.L. Atomistic simulations of adiabatic coherent electron transport in triple donor systems. Physical Review B, 2009, 80(3).

Ryu, H., Lee, S., Klimeck, G. A Study of Temperature-dependent Properties of N-type delta-doped Si Band-structures in Equilibrium. IWCE-13: 2009 13th International Workshop on Computational Electronics, pp. 21-242009).

Usman, M., Ryu, H., Woo, I., Ebert, D.S. and Klimeck, G. Moving Toward Nano-TCAD Through Multimillion-Atom Quantum-Dot Simulations Matching Experimental Data. IEEE Transactions on Nanotechnology, 2009, 8(3), 330-344.

Usman, M., Vasileska, D. and Klimeck, G. Strain-engineered self-organized InAs/GaAs quantum dots for long wavelength (1.3 mu m-1.5 mu m) optical applications. In Caldas, M.J. and Studart, N., eds. Physics of Semiconductors, pp. 527-5282009).

Zhao, H., Kim, R., Paul, A., Luisier, M., Klimeck, G., Ma, F.J., Rustagi, S.C., Samudra, G.S., Singh, N., Lo, G.Q. and Kwong, D.L. Characterization and Modeling of Subfemtofarad Nanowire Capacitance Using the CBCM Technique. IEEE Electron Device Letters, 2009, 30(5), 526-528.

Zhu, J., Huang, Z. and Kais, S. Simulated quantum computation of global minima. Molecular Physics, 2009, 107(19), 2015-2023.

Gao, Y.F., Low, T., Lundstrom, M. and JSAP. Possibilities for V-DD=0.1V Logic Using Carbon-Based Tunneling Field Effect Transistors. 2009 Symposium on Vlsi Technology, Digest of Technical Papers, pp. 180-1812009).

Liu, Y. and Lundstrom, M.S. Simulation of III-V HEMTs for High-speed Low-power Logic Applications. In Obeng, Y., DeGendt, S., Srinivasan, P., Misra, D., Iwai, H., Karim, Z., Hess, D.W. and Grebel, H., eds. Graphene and Emerging Materials for Post-Cmos Applications, pp. 331-3422009).

Qiu, B. and Ruan, X.L. Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials. Physical Review B, 2009, 80(16).

Haley, B.P., Lee, S., Luisier, M., Ryu, H., Saied, F., Clark, S., Bae, H. and Klimeck, G. Advancing nanoelectronic device modeling through peta-scale computing and deployment on nanoHUB. In Simon, H., ed. Scidac 2009: Scientific Discovery through Advanced Computing2009).

Lee, S., Ryu, H., Jiang, Z.P., Klimeck, G. Million Atom Electronic Structure and Device Calculations on Peta-Scale Computers. IWCE-13: 2009 13th International Workshop on Computational Electronics, pp. 9-122009).

Kharche, N., Klimeck, G., Kim, D.H., del Alamo, J.A., Luisier, M. Performance Analysis of Ultra-Scaled InAs HEMTs. 2009 IEEE International Electron Devices Meeting, pp. 456-4592009).

Boykin, T.B., Kharche, N. and Klimeck, G. Non-primitive rectangular cells for tight-binding electronic structure calculations. Physica E-Low-Dimensional Systems & Nanostructures, 2009, 41(3), 490-494.

Klimeck, G., Vasileska, D. ABACUS and AQME: Semiconductor Device and Quantum Mechanics Education on nanoHUB.org. IWCE-13: 2009 13th International Workshop on Computational Electronics, pp. 107-1102009).

Esposito, A., Luisier, M., Frey, M. and Schenk, A. A nonparabolicity model compared to tight-binding: The case of square silicon quantum wires. Solid-State Electronics, 2009, 53(3), 376-382.

 

2008

Li, S., Ahmed, S., Klimeck, G. and Darve, E. Computing entries of the inverse of a sparse matrix using the FIND algorithm. Journal of Computational Physics, 2008, 227(22), 9408-9427.

Srinivasan, S., Klimeck, G. and Rokhinson, L.P. Valley splitting in Si quantum dots embedded in SiGe. Applied Physics Letters, 2008, 93(11).

Sadiek, G., Huang, Z., Aldossary, O. and Kais, S. Nuclear-induced time evolution of entanglement of two-electron spins in anisotropically coupled quantum dot. Molecular Physics, 2008, 106(14), 1777-1786.

Wang, H., Kais, S., Aspuru-Guzik, A. and Hoffmann, M.R. Quantum algorithm for obtaining the energy spectrum of molecular systems. Physical Chemistry Chemical Physics, 2008, 10(35), 5388-5393.

Melcher, J., Hu, S.Q. and Raman, A. Invited Article: VEDA: A web-based virtual environment for dynamic atomic force microscopy. Review of Scientific Instruments, 2008, 79(6).

 

2007

Boykin, T.B., Kharche, N. and Klimeck, G. Brillouin-zone unfolding of perfect supercells having nonequivalent primitive cells illustrated with a Si/Ge tight-binding parameterization. Physical Review B, 2007, 76(3).

Boykin, T.B., Kharche, N. and Klimeck, G. Evolution time and energy uncertainty. European Journal of Physics, 2007, 28(4), 673-678.

Boykin, T.B., Kharche, N., Klimeck, G. and Korkusinski, M. Approximate bandstructures of semiconductor alloys from tight-binding supercell calculations. Journal of Physics-Condensed Matter, 2007, 19(3).

Kharche, N., Prada, M., Boykin, T.B. and Klimek, G. Valley splitting in strained silicon quantum wells modeled with 2 degrees miscuts, step disorder, and alloy disorder. Applied Physics Letters, 2007, 90(9).

Klimeck, G., Ahmed, S.S., Bae, H., Kharche, N., Rahman, R., Clark, S., Haley, B., Lee, S.H., Naumov, M., Ryu, H., Saied, F., Prada, M., Korkusinski, M. and Boykin, T.B. Atomistic simulation of realistically sized nanodevices using NEMO 3-D - Part I: Models and benchmarks. Ieee Transactions on Electron Devices, 2007, 54(9), 2079-2089.

Klimeck, G., Ahmed, S.S., Kharche, N., Korkusinski, M., Usman, M., Prada, M. and Boykin, T.B. Atomistic simulation of realistically sized nanodevices using NEMO 3-D - Part II: Applications. Ieee Transactions on Electron Devices, 2007, 54(9), 2090-2099.


2003-2006

Boykin, T.B., Kharche, N. and Klimeck, G. Allowed wavevectors under the application of incommensurate periodic boundary conditions. European Journal of Physics, 2006, 27(1), 5-10.

Luisier, M., Schenk, A., Fichtner, W. and Klimeck, G. Atomistic simulation of nanowires in the sp(3)d(5)s(*) tight-binding formalism: From boundary conditions to strain calculations. Physical Review B, 2006, 74(20).

Boykin, T.B. and Klimeck, G. The discretized Schrodinger equation for the finite square well and its relationship to solid-state physics. European Journal of Physics, 2005, 26(5), 865-881.

Boykin, T.B. and Klimeck, G. Practical application of zone-folding concepts in tight-binding calculations. Physical Review B, 2005, 71(11).

Boykin, T.B. and Klimeck, G. The discretized Schrodinger equation and simple models for semiconductor quantum wells. European Journal of Physics, 2004, 25(4), 503-514.

Boykin, T.B., Klimeck, G., Friesen, M., Coppersmith, S.N., von Allmen, P., Oyafuso, F. and Lee, S. Valley splitting in low-density quantum-confined heterostructures studied using tight-binding models. Physical Review B, 2004, 70(16).

Lazarenkova, O.L., von Allmen, P., Oyafuso, F., Lee, S. and Klimeck, G. Effect of anharmonicity of the strain energy on band offsets in semiconductor nanostructures. Applied Physics Letters, 2004, 85(18), 4193-4195.

Lazarenkova, O.L., von Allmen, P., Oyafuso, F., Lee, S. and Klimeck, G. An atomistic model for the simulation of acoustic phonons, strain distribution, and Gruneisen coefficients in zinc-blende semiconductors. Superlattices and Microstructures, 2003, 34(3-6), 553-556.

 

 

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