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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. In this paper, 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. Finally, we demonstrate, using NiSi 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] ; ORCiD logo [2] ; ORCiD logo [3] ;  [4]
  1. Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  3. Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Washington Univ., St. Louis, MO (United States). Dept. of Mechanical Engineering and Materials Science
  4. Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy. Dept. of Electrical Engineering and Computer Science; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Publication Date:
Grant/Contract Number:
AC05-00OR22725; EPS-1004083
Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 107; Journal Issue: 9; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Vanderbilt Univ., Nashville, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Contributing Orgs:
Washington Univ., St. Louis, MO (United States)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; interface structure; density functional theory; absorption spectra; heterojunctions; optical absorption
OSTI Identifier:
1337813

Hachtel, Jordan A., Sachan, Ritesh, Mishra, Rohan, and Pantelides, Sokrates T.. Quantitative first-principles theory of interface absorption in multilayer heterostructures. United States: N. p., Web. doi:10.1063/1.4930069.
Hachtel, Jordan A., Sachan, Ritesh, Mishra, Rohan, & Pantelides, Sokrates T.. Quantitative first-principles theory of interface absorption in multilayer heterostructures. United States. doi:10.1063/1.4930069.
Hachtel, Jordan A., Sachan, Ritesh, Mishra, Rohan, and Pantelides, Sokrates T.. 2015. "Quantitative first-principles theory of interface absorption in multilayer heterostructures". United States. doi:10.1063/1.4930069. https://www.osti.gov/servlets/purl/1337813.
@article{osti_1337813,
title = {Quantitative first-principles theory of interface absorption in multilayer heterostructures},
author = {Hachtel, Jordan A. and Sachan, Ritesh and Mishra, Rohan and Pantelides, Sokrates T.},
abstractNote = {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. In this paper, 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. Finally, we demonstrate, using NiSi2/Si heterostructures, that by varying the relative volume fractions of interface and bulk, we can tune the spectral range of the heterostructure absorption.},
doi = {10.1063/1.4930069},
journal = {Applied Physics Letters},
number = 9,
volume = 107,
place = {United States},
year = {2015},
month = {9}
}