skip to main content

DOE PAGESDOE PAGES

Title: Density functional theory investigation of the LiIn 1-xGa xSe 2 solid solution

Here, the electronic structure and optical properties of the LiIn 1-xGa xSe 2 (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 LiIn 1-xGa xSe 2 system follows a nonlinear behavior between the LiInSe 2 and LiGaSe 2 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 LiIn 0.6Ga 0.4Se 2 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:
Report Number(s):
MS/STO-160314-3
Journal ID: ISSN 0370-1972
Grant/Contract Number:
NA0001942
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
Research Org:
Oak Ridge Y-12 Plant (Y-12), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
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
OSTI Identifier:
1346704

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., 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. 2016. "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}
}