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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.
 [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):
Journal ID: ISSN 0370-1972
Grant/Contract Number:
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
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
36 MATERIALS SCIENCE; DFT; LiInSe2; LiGaSe2; orthorhombic; electronic structure; band gap bowing; density functional theory; orthorhombic phase
OSTI Identifier: