Structural, mechanical and optical properties of pristine and oxygen-doped lithium-based compounds

Area of Science:

• Materials Science
• Computational Chemistry
• Solid-State Physics

Background:

• Lithium compounds (Li₂O, Li₂S, Li₃N, LiF) are vital for semiconductors, optics, and energy applications.
• Understanding their fundamental properties is crucial for advanced material development.

Purpose of the Study:

• To systematically investigate the structural, electronic, mechanical, and optical properties of lithium-based compounds.
• To explore the effects of oxygen doping on these properties.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional.
• Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for electronic structure corrections.
• VASP program for all computations.

Main Results:

• DFT calculations revealed detailed crystalline, electronic, mechanical, and optical characteristics.
• Oxygen doping was shown to reduce band gaps and elastic constants.
• Doping altered magnetic properties and optical moments.

Conclusions:

• The study provides theoretical insights into lithium-based compounds.
• Findings guide the design of novel lithium sulfide, nitride, and fluoride materials.
• Oxygen doping offers a pathway to tune material performance for specific applications.