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Title: Density functional theory investigation of the LiIn1-xGaxSe2 solid solution

Abstract

Here, the electronic structure and optical properties of the LiIn1-xGaxSe2 (x=0, 0.25, 0.5, 0.75, 1) solid solution were studied by density functional theory (DFT) with pure functionals. The exchange-correlation is treated within the local density approximation (LDA) and generalized-gradient approximation (GGA). The electronic structures for each respective compound are discussed in detail. Calculations reveal that gallium incorporation can be used to tune the optical-electrical properties of the solid solution and correlates with the lattice parameter. The band gap trend of the LiIn1-xGaxSe2 system follows a nonlinear behavior between the LiInSe2 and LiGaSe2 ternary boundaries. The bowing parameter is estimated to be on the order of 0.1- 0.3 eV at the point. Low-temperature optical absorption revealed a 30% change in the temperature dependence of the band gap for the intermediate compound LiIn0.6Ga0.4Se2 compared to ternary boundaries and suggests the heat capacity to be another control element through strain.

Authors:
 [1];  [2];  [3];  [3];  [4]
  1. Y-12 National Security Complex, Oak Ridge, TN (United States); Vanderbilt Univ., Nashville, TN (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Vanderbilt Univ., Nashville, TN (United States); Fisk Univ., Nashville, TN (United States)
  4. Y-12 National Security Complex, Oak Ridge, TN (United States); Vanderbilt Univ., Nashville, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge Y-12 Plant (Y-12), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1346704
Report Number(s):
MS/STO-160314-3
Journal ID: ISSN 0370-1972
Grant/Contract Number:  
NA0001942
Resource Type:
Accepted Manuscript
Journal Name:
Physica Status Solidi B. Basic Solid State Physics
Additional Journal Information:
Journal Volume: 253; Journal Issue: 8; Journal ID: ISSN 0370-1972
Publisher:
Wiley-Blackwell
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; DFT; LiInSe2; LiGaSe2; orthorhombic; electronic structure; band gap bowing; density functional theory; orthorhombic phase

Citation Formats

Wiggins, Brenden, Batista, Enrique, Burger, Arnold, Stassun, Keivan, and Stowe, Ashley. Density functional theory investigation of the LiIn1-xGaxSe2 solid solution. United States: N. p., 2016. Web. doi:10.1002/pssb.201600273.
Wiggins, Brenden, Batista, Enrique, Burger, Arnold, Stassun, Keivan, & Stowe, Ashley. Density functional theory investigation of the LiIn1-xGaxSe2 solid solution. United States. doi:10.1002/pssb.201600273.
Wiggins, Brenden, Batista, Enrique, Burger, Arnold, Stassun, Keivan, and Stowe, Ashley. Tue . "Density functional theory investigation of the LiIn1-xGaxSe2 solid solution". United States. doi:10.1002/pssb.201600273. https://www.osti.gov/servlets/purl/1346704.
@article{osti_1346704,
title = {Density functional theory investigation of the LiIn1-xGaxSe2 solid solution},
author = {Wiggins, Brenden and Batista, Enrique and Burger, Arnold and Stassun, Keivan and Stowe, Ashley},
abstractNote = {Here, the electronic structure and optical properties of the LiIn1-xGaxSe2 (x=0, 0.25, 0.5, 0.75, 1) solid solution were studied by density functional theory (DFT) with pure functionals. The exchange-correlation is treated within the local density approximation (LDA) and generalized-gradient approximation (GGA). The electronic structures for each respective compound are discussed in detail. Calculations reveal that gallium incorporation can be used to tune the optical-electrical properties of the solid solution and correlates with the lattice parameter. The band gap trend of the LiIn1-xGaxSe2 system follows a nonlinear behavior between the LiInSe2 and LiGaSe2 ternary boundaries. The bowing parameter is estimated to be on the order of 0.1- 0.3 eV at the point. Low-temperature optical absorption revealed a 30% change in the temperature dependence of the band gap for the intermediate compound LiIn0.6Ga0.4Se2 compared to ternary boundaries and suggests the heat capacity to be another control element through strain.},
doi = {10.1002/pssb.201600273},
journal = {Physica Status Solidi B. Basic Solid State Physics},
number = 8,
volume = 253,
place = {United States},
year = {2016},
month = {6}
}

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