Seminario J.M. Molecular and Nano Electronics. Analysis, Design and Simulation
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284 G. Stefanucci et al.
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Index
Ab-initio, 206–208
Activation energy, 113–15
AM signal transmission, 130
Amplitude-modulated signal
transmission, 128
Atomic scale response, 118–20
Attenuation, 131
Azobenzene, 142, 144, 145, 151, 154, 156
Basis functions, 3, 8
Benzamide, 145–51, 156
Bias, 12, 16–17, 48, 144, 152, 215, 273,
275, 282
Bio-molecular, 55–78
Bistability, 48, 147–51
Capacitance, 98, 135, 192, 199, 227
Carbon nanotubes, 82–93, 168–84
Carrier frequencies, 57, 123, 126, 130–1
Charge delocalization, 82–93
Charge density, 190, 206, 215, 247, 248
Charge states, 12, 33, 36–42
Charge–current transport, 121
Clusters, 2–6, 190, 195
CNTFETs, 226, 227, 228, 229–30
Conductance, 2, 12, 20, 21, 23, 37, 39
Contact currents, 213–14
Contact self-energy, 211
Correlations, 282
Crystalline materials, 6–10
Current–voltage calculation, 20, 33–6
Current–voltage characteristic, 19, 34, 35,
48, 105, 116–20
Decoding information, 123
Decoding signals, 122–7
Density functional theory, 1, 3–4, 10, 70,
248, 281
Density functional tight binding (DFTB),
205–30
Density matrix, 209, 250, 251, 254
Device fabrication, 96, 97
Device operation, 97
DFT-GF approach, 10–14, 18, 23
DIBT, 229
Dipole moment, 29, 31, 32, 149, 150, 183
Discontinuous metallic film, 112–16
DOS, 7–14, 34
DSP techniques, 122–7
Electrical behavior, 1, 108–10
Electrical characteristics, 42, 104–108
Electrical conductance, 112–16
Electron pump, 278–9
Electron transport, 2–17, 112, 113–15,
233–46
Electronic architectures, 55, 60, 78
Electronic chemical potential, 24–6
Electronic devices, 42, 120, 187–202
Electronic properties, 2–10, 164
Electrostatic potential, 6, 83–4, 86–90, 133
Encoding signals, 122–7
ESP distribution, 40
Evanescent modes, 196, 197
Fermi-level alignment, 26–8, 33
Frequency-modulated signal, 125–7, 131–2
GW corrections, 222–6
High speed electronics, 96–7
Hysteresis, 12, 120, 147, 149, 150, 151
IETS, 205, 218–21
Inelastic scattering, 209, 211, 282
Isomerization, 64, 65, 72, 73, 154
Keldysh formalism, 249–54
Local ionization energy, 84–5
Loop current, 234, 237–9
285
286 Index
Macroscopic contacts, 10
Measurement set-up, 103–104
Memory phenomenon, 107–108
Metal–molecule–metal junctions, 1, 17–23,
144, 145
Metal–molecule–semiconductor
junctions, 1–50
Metal–semiconductor interfaces, 26
MIGS, 196
Modulation techniques, 122–3
Molecular bridge, 209, 235–7, 243
Molecular devices, 23, 189, 201, 233–46, 276
Molecular dynamics simulation, 122
Molecular electrostatic potential, 6, 121, 133
Molecular junctions, 14–17, 221–2
Molecular orbitals, 2, 41–2, 48, 65, 242
Molecular potential, 121–34
Molecular switch, 141–59
Molecular transport, 192, 265
Molecular vibrational signal transmission,
127, 129, 130, 131
Molecular vibronics, 98, 99, 136
Molecules and clusters, 2–6
Moletronics, 96
Moore’s Law, 96, 97
MOSFET, 98, 117, 229, 230
Mulliken charges, 32, 223
Nano-graphene, 237, 238, 239
Nano-sized features, 97
NanoCell, 96, 100–101, 102–103, 104–108,
110–12
Nanoscale materials, 55, 61, 63, 116–20, 187
NDR region, 101, 106–107, 113, 115–16,
120, 143, 144
Noise, 116, 124, 126, 130
Nonequilibrium Green’s Functions (NEGF),
187–202, 206, 208–12, 234, 249,
254–62, 281
Nonlinear optics, 92
Octanedithiol, 219
Poisson equation, 214–15
Polarization, 90–1
Power dissipation, 221–2
Process Information, 99, 132
Programmable molecular arrays, 96,
99–112, 135
Programmable molecular cells, 100
Programming, 110–12, 135
Quantum capacitance, 227
Quantum chemistry techniques, 1–2, 66
Quantum-mechanical calculation, 11, 28–32,
36, 49, 205, 263
Quantum transport, 187–202, 208, 254–69
Self-assembled monolayers, 74, 102–103
Self-energy, 17, 211
Semi-empirical calculations, 163–85, 189
Signal transmission, 121, 127–34
Simulation results, 127–32
Single-walled carbon nanotubes
(SWCNTs), 9, 164
Standard transient response, 116–18
Static current–voltage, 116, 118, 120
Substrate fabrication, 101
Tape porphyrin, 235, 236, 237
Terahertz sensing, 55–78, 122, 134
Theoretical models, 112–13
Threshold voltage, 106, 107, 109, 112,
115–16
Tight-binding, 165–6, 234–5
Time-dependent density functional theory
(TDDFT), 72, 77, 248, 254–69, 281
Time evolution for open systems, 263, 265–8
Transient current–voltage, 116–20
Transient effects, 258
Transition states, 106–107
Vibronics, 121–2
Vibronics potential, 121–34