First-principles modeling of electronic transport in π-stacked molecular junctions

Autor:	J. E. Raynolds, T. S. Cale, J. Welch, C. Wells, X.-Y. Liu
Rok vydání:	2005
Předmět:	Molecular wire Ab initio quantum chemistry methods Chemistry Electrode General Physics and Astronomy Molecule Molecular electronics Nanotechnology Density functional theory Electronic structure Electronic band structure Molecular physics
Zdroj:	Journal of Applied Physics. 98:033712
ISSN:	1089-7550 0021-8979
DOI:	10.1063/1.1993774
Popis:	A fundamental theoretical understanding of transport in molecular systems and contacts will play an important role in interpreting and guiding the realization of molecular interconnects. We have performed local-orbital-basis density-functional theory and Green’s-function-based simulations to determine the electronic structure and transport properties of π-stacked molecular junctions, which closely complement ongoing experimental studies. Surface slabs are used to model electrode contacts with molecules. We have used simulations to study I‐V characteristics, applied voltage effects, and band alignments. The I‐V results of geometry-confined phenolate∕benzenediazonium pairs between Au(111) surfaces show a substantial increase in currents at low bias voltages, compared with that of benzene-based molecular wires.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8b5bc53ca9161f5cba731269e415d338 https://doi.org/10.1063/1.1993774 Zobrazit plný text záznamu