First-principles study of the electronic, elastic, and optical properties of ternary LiAlTe2

Context and results

This study utilizes a first-principles computational approach to examine the elastic, electronic, and optical properties of LiAlTe₂, a ternary A^IB^IIIC₂^VI compound. The findings, in close agreement with experimental data, demonstrate the material’s strong potential as a p-type transparent conductive material. LiAlTe₂ crystallizes in a tetragonal structure, featuring a tetrahedral arrangement that forms a stable three-dimensional framework. The material’s elastic properties reveal a favorable balance between ductility and rigidity, with notable stretchability and resistance to fracture. With a direct bandgap of 2.42 eV, LiAlTe₂ exhibits a low absorption coefficient in the visible light range (< 2 × 10⁴ cm⁻¹), indicating high transparency. Additionally, the reduced hole effective mass of 0.82 m₀ at the valence band maximum enhances its electronic transport properties, making it an ideal candidate for applications that require high carrier mobility and transparent conductivity.

Computational methods

The calculations were carried out using density functional theory (DFT) within the Cambridge Sequential Total Energy Package (CASTEP). This study employs both GGA-PBE and PBE0 methods to analyze the material properties.