TY - GEN
T1 - Electronic properties of high-performance capacitor materials and nanoscale multiterminal devices
AU - Bernholc, J.
AU - Yu, L.
AU - Ranjan, V.
AU - Nardelli, M. Buongiorno
AU - Lu, W.
AU - Saha, K.
AU - Meunier, V.
PY - 2009
Y1 - 2009
N2 - Recent advances in theoretical methods combined with the advent of massively-parallel supercomputers allow one to reliably simulate the properties of complex materials and device structures from first principles. We describe applications in two general areas: (i) novel ferroelectric oxide-polymer composites for ultrahigh power density capacitors, necessary for pulsed power applications, such as electric discharges, power conditioning, and dense electronic circuitry, and (ii) electron transport properties of ballistic, multi-terminal molecular devices, which could form the basis for ultraspeed electronics and spintronics. For capacitor materials, we investigate the dielectric properties of PbTiO3 slabs and polypropylene/PbTiO 3 nanocomposites. We evaluate both the optical and static local dielectric permittivity profiles for isolated PbTiO3 slabs and across the polypropylene/PbTiO3 interface. For thin ferroelectric slabs, we find that in order to maintain the ferroelectric structure, it is necessary to introduce compensating surface charges. Our results show that: (i) the surface-and interface-induced modifications to dielectric permittivity in polymer/metal-oxide composites are localized to only a few atomic layers; (ii) the interface effects are mainly confined to the metal-oxide side; and (iii) metal-oxide particles larger than a few nanometers retain the average macroscopic value of bulk dielectric permittivity. Turning to nanoelectronic devices, we investigate ballistic electron transport through a paradigmatic four-terminal molecular electronic device. In contrast to a conventional two-terminal setup, the same organic molecule placed between four electrodes exhibits new properties, such as a pronounced negative differential resistance.
AB - Recent advances in theoretical methods combined with the advent of massively-parallel supercomputers allow one to reliably simulate the properties of complex materials and device structures from first principles. We describe applications in two general areas: (i) novel ferroelectric oxide-polymer composites for ultrahigh power density capacitors, necessary for pulsed power applications, such as electric discharges, power conditioning, and dense electronic circuitry, and (ii) electron transport properties of ballistic, multi-terminal molecular devices, which could form the basis for ultraspeed electronics and spintronics. For capacitor materials, we investigate the dielectric properties of PbTiO3 slabs and polypropylene/PbTiO 3 nanocomposites. We evaluate both the optical and static local dielectric permittivity profiles for isolated PbTiO3 slabs and across the polypropylene/PbTiO3 interface. For thin ferroelectric slabs, we find that in order to maintain the ferroelectric structure, it is necessary to introduce compensating surface charges. Our results show that: (i) the surface-and interface-induced modifications to dielectric permittivity in polymer/metal-oxide composites are localized to only a few atomic layers; (ii) the interface effects are mainly confined to the metal-oxide side; and (iii) metal-oxide particles larger than a few nanometers retain the average macroscopic value of bulk dielectric permittivity. Turning to nanoelectronic devices, we investigate ballistic electron transport through a paradigmatic four-terminal molecular electronic device. In contrast to a conventional two-terminal setup, the same organic molecule placed between four electrodes exhibits new properties, such as a pronounced negative differential resistance.
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U2 - 10.1109/HPCMP-UGC.2009.51
DO - 10.1109/HPCMP-UGC.2009.51
M3 - Conference contribution
AN - SCOPUS:79953152820
SN - 9780769539461
T3 - Department of Defense Proceedings of the High Performance Computing Modernization Program - Users Group Conference, HPCMP-UGC 2009
SP - 313
EP - 320
BT - Department of Defense Proceedings of the High Performance Computing Modernization Program - Users Group Conference, HPCMP-UGC 2009
T2 - 2009 DoD High Performance Computing Modernization Program - Users Group Conference, HPCMP-UGC 2009
Y2 - 15 June 2009 through 18 June 2009
ER -