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Title: Substantial optical dielectric enhancement by volume compression in LiAsSe 2

Based on first-principles calculations, we predict a substantial increase in the optical dielectric function of LiAsSe$$_2$$ under pressure. We find that the optical dielectric constant is enhanced threefold under volume compression. This enhancement is mainly due to the dimerization strength reduction of the one-dimensional (1D) As--Se chains in LiAsSe$$_2$$, which significantly alters the wavefunction phase mismatch between two neighboring chains and changes the transition intensity. By developing a tight-binding model of the interacting 1D chains, the essential features of the low-energy electronic structure of LiAsSe$$_2$$ are captured. In conclusion, our findings are important for understanding the fundamental physics of LiAsSe$$_2$$ and provide a feasible way to enhance the material optical response that can be applied to light harvesting for energy applications.
Authors:
 [1] ;  [1] ;  [2] ;  [1] ;  [1]
  1. Univ. of Pennsylvania, Philadelphia, PA (United States)
  2. Naval Research Lab., Washington, D.C. (United States)
Publication Date:
Grant/Contract Number:
AC02-05CH11231; FG02-07ER46431
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 19; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1418314
Alternate Identifier(s):
OSTI ID: 1254075

Zheng, Fan, Brehm, John A., Young, Steve M., Kim, Youngkuk, and Rappe, Andrew M.. Substantial optical dielectric enhancement by volume compression in LiAsSe2. United States: N. p., Web. doi:10.1103/PhysRevB.93.195210.
Zheng, Fan, Brehm, John A., Young, Steve M., Kim, Youngkuk, & Rappe, Andrew M.. Substantial optical dielectric enhancement by volume compression in LiAsSe2. United States. doi:10.1103/PhysRevB.93.195210.
Zheng, Fan, Brehm, John A., Young, Steve M., Kim, Youngkuk, and Rappe, Andrew M.. 2016. "Substantial optical dielectric enhancement by volume compression in LiAsSe2". United States. doi:10.1103/PhysRevB.93.195210. https://www.osti.gov/servlets/purl/1418314.
@article{osti_1418314,
title = {Substantial optical dielectric enhancement by volume compression in LiAsSe2},
author = {Zheng, Fan and Brehm, John A. and Young, Steve M. and Kim, Youngkuk and Rappe, Andrew M.},
abstractNote = {Based on first-principles calculations, we predict a substantial increase in the optical dielectric function of LiAsSe$_2$ under pressure. We find that the optical dielectric constant is enhanced threefold under volume compression. This enhancement is mainly due to the dimerization strength reduction of the one-dimensional (1D) As--Se chains in LiAsSe$_2$, which significantly alters the wavefunction phase mismatch between two neighboring chains and changes the transition intensity. By developing a tight-binding model of the interacting 1D chains, the essential features of the low-energy electronic structure of LiAsSe$_2$ are captured. In conclusion, our findings are important for understanding the fundamental physics of LiAsSe$_2$ and provide a feasible way to enhance the material optical response that can be applied to light harvesting for energy applications.},
doi = {10.1103/PhysRevB.93.195210},
journal = {Physical Review B},
number = 19,
volume = 93,
place = {United States},
year = {2016},
month = {5}
}