Title :
Electronic Properties of High-Performance Capacitor Materials and Nanoscale Multiterminal Devices
Author :
Bernholc, J. ; Yu, L. ; Ranjan, V. ; Nardelli, M. Buongiorno ; Lu, W. ; Saha, K. ; Meunier, M.V.
Author_Institution :
Dept. of Phys., North Carolina State Univ., Raleigh, NC, USA
Abstract :
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 ultra-speed electronics and spintronics. For capacitor materials, we investigate the dielectric properties of PbTiO3 slabs and polypropylene/PbTiO3 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.
Keywords :
ballistic transport; capacitors; discharges (electric); electronic engineering computing; ferroelectric materials; filled polymers; lead compounds; magnetoelectronics; mainframes; molecular electronics; nanocomposites; nanoelectronics; parallel machines; permittivity; power engineering computing; pulsed power technology; PbTiO3; ballistic electron transport; ballistic multiterminal molecular devices; dense electronic circuitry; dielectric permittivity; electric discharges; electrodes; electron transport properties; electronic properties; ferroelectric oxide-polymer composites; high-performance capacitor materials; interface-induced modifications; massively-parallel supercomputers; nanocomposites; nanoelectronic devices; nanoscale multiterminal devices; negative differential resistance; optical permittivity profile; paradigmatic four-terminal molecular electronic device; polypropylene; power conditioning; pulsed power applications; spintronics; static local dielectric permittivity profile; surface-induced modifications; thin ferroelectric slabs; ultrahigh power density capacitors; ultraspeed electronics; Dielectrics; Microscopy; Nanocomposites; Nanoscale devices; Permittivity; Polymers; Slabs;
Conference_Titel :
DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC), 2009
Conference_Location :
San Diego, CA
Print_ISBN :
978-1-4244-5768-7
Electronic_ISBN :
978-1-4244-5769-4
DOI :
10.1109/HPCMP-UGC.2009.51