Density functional theory investigation of the LiIn1-xGaxSe2 solid solution
- Y-12 National Security Complex, Oak Ridge, TN (United States); Vanderbilt Univ., Nashville, TN (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Vanderbilt Univ., Nashville, TN (United States); Fisk Univ., Nashville, TN (United States)
- Y-12 National Security Complex, Oak Ridge, TN (United States); Vanderbilt Univ., Nashville, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
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.
- Research Organization:
- Oak Ridge Y-12 Plant (Y-12), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- NA0001942
- OSTI ID:
- 1346704
- Report Number(s):
- MS/STO-160314-3
- Journal Information:
- Physica Status Solidi B. Basic Solid State Physics, Vol. 253, Issue 8; ISSN 0370-1972
- Publisher:
- Wiley-BlackwellCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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