Premium
Density functional theory investigation of the LiIn 1– x Ga x Se 2 solid solution
Author(s) -
Wiggins Brenden,
Batista Enrique,
Burger Arnold,
Stassun Keivan,
Stowe Ashley
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600273
Subject(s) - density functional theory , solid solution , ternary operation , band gap , gallium , local density approximation , lattice (music) , lattice constant , materials science , electronic band structure , condensed matter physics , electronic structure , thermodynamics , chemistry , physics , diffraction , computational chemistry , quantum mechanics , computer science , acoustics , metallurgy , programming language
The electronic structure and optical properties of the LiIn 1– x Ga x Se 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– x Ga x Se 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 Γ‐point. Low‐temperature optical absorption revealed a 30% change in the temperature dependence of the band gap for the intermediate compound LiIn 0.6 Ga 0.4 Se 2 compared to ternary boundaries and suggests the heat capacity to be another control element through strain.