Density functional theory investigation of the LiIn1-xGaxSe2 solid solution

Wiggins, Brenden; Batista, Enrique; Burger, Arnold; Stassun, Keivan; Stowe, Ashley

doi:10.1002/pssb.201600273

Title: Density functional theory investigation of the LiIn_1-xGa_xSe₂ solid solution

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Abstract

Here, the electronic structure and optical properties of the LiIn_1-xGa_xSe₂ (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_xSe₂ 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 LiIn_0.6Ga_0.4Se₂ compared to ternary boundaries and suggests the heat capacity to be another control element through strain.

Authors:

Wiggins, Brenden ^[1]; Batista, Enrique ^[2]; Burger, Arnold ^[3]; Stassun, Keivan ^[3]; Stowe, Ashley ^[4]

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)

Publication Date:: 2016-06-07

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.

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                    Wiggins, Brenden, Batista, Enrique, Burger, Arnold, Stassun, Keivan, & Stowe, Ashley. Density functional theory investigation of the LiIn1-xGaxSe2 solid solution.  United States.  https://doi.org/10.1002/pssb.201600273

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                    Wiggins, Brenden, Batista, Enrique, Burger, Arnold, Stassun, Keivan, and Stowe, Ashley. Tue .  
"Density functional theory investigation of the LiIn1-xGaxSe2 solid solution".  United States.  https://doi.org/10.1002/pssb.201600273.  https://www.osti.gov/servlets/purl/1346704.

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

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Title: Density functional theory investigation of the LiIn_1-xGa_xSe₂ solid solution