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Title: Density functional theory study of the influence of segregation of S or Fe impurities on electromigration in nano-grained copper interconnects

The reliability of the circuits in the modern microelectronic devices remains, during last decades, one of the key topics in research and gains an attention for improving the promising candidates for conductors. Improvement of materials for such applications can be obtained by both electronic and compositional optimization. Ab initio calculations using full potential linearized augmented plane wave method in density functional theory are applied to explain the reduction in electromigration effect in the vicinity of grain boundaries (GB) in nano-structured Cu due to the segregation of some additives to the GB. Several possible mechanisms are considered. It is demonstrated that S atoms segregated to GB of nano-structured Cu lead to the growth of effective mass of the electrons. This decreases the mobility of electrons in external electric field, and, correspondingly, the momentum that they may transfer to atoms in collisions. Fe atoms segregated to GB of Cu create new empty states at the top of the valance band. These non-occupied states may stimulate the current of holes when external electric field is applied to the system, creating the “hole wind” in the direction opposite to the current of electrons. Such “hole wind” will compensate the forces generated by the electronmore » current and therefore will reduce the total momentum transfer between charge carriers and atoms. The calculated electron density maps show that S and Fe segregating to Cu GB increases the strength of covalent bonds reducing the diffusion of Cu atoms in the vicinity of GB.« less
Authors:
;  [1]
  1. Department of Materials Engineering, Ben Gurion University of the Negev, Beer-Sheva 84105 (Israel)
Publication Date:
OSTI Identifier:
22410230
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CHARGE CARRIERS; CHEMICAL BONDS; COPPER; DENSITY FUNCTIONAL METHOD; DIFFUSION; EFFECTIVE MASS; ELECTRIC FIELDS; ELECTRON DENSITY; ELECTRONS; ELECTROPHORESIS; GAIN; GRAIN BOUNDARIES; HOLES; IRON; NANOSTRUCTURES; SEGREGATION; SULFUR; WAVE PROPAGATION