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Title: Quantitative first-principles theory of interface absorption in multilayer heterostructures

The unique chemical bonds and electronic states of interfaces result in optical properties that are different from those of the constituting bulk materials. In the nanoscale regime, the interface effects can be dominant and impact the optical response of devices. Using density functional theory (DFT), the interface effects can be calculated, but DFT is computationally limited to small systems. We describe a method to combine DFT with macroscopic methodologies to extract the interface effect on absorption in a consistent and quantifiable manner. The extracted interface effects are an independent parameter and can be applied to more complicated systems. We demonstrate, using NiSi{sub 2}/Si heterostructures, that by varying the relative volume fractions of interface and bulk, we can tune the spectral range of the heterostructure absorption.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [2] ;  [2] ;  [1] ;  [2] ;  [2]
  1. Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)
  2. (United States)
  3. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
Publication Date:
OSTI Identifier:
22489198
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 9; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION; CHEMICAL BONDS; DENSITY FUNCTIONAL METHOD; INTERFACES; LAYERS; NANOSTRUCTURES; NICKEL SILICIDES; OPTICAL PROPERTIES