Structural and electronic properties of V₂O₅ and their tuning by doping with 3d elements - modelling using the DFT+U...

Area of Science:

• Materials Science
• Computational Chemistry
• Electrochemistry

Background:

• Vanadium pentoxide (V2O5) shows promise as a cathode material for alkaline-ion batteries due to its high theoretical capacity.
• However, V2O5 suffers from poor conductivity and stability, limiting its practical application.
• Standard DFT-GGA calculations inaccurately predict V2O5's electronic and crystal structures, underestimating the band gap and overestimating interlayer spacing.

Purpose of the Study:

• To develop an accurate computational method for modeling V2O5.
• To investigate the effects of doping V2O5 with 3d elements using the improved method.
• To assess the potential of doped V2O5 as an improved cathode material for metal-ion batteries.

Main Methods:

• Utilized the DFT+U method combined with semi-empirical D2 dispersion correction (DFT+U+D2).
• Employed the PBE functional with the U and D2 corrections (PBE+U+D2) for calculations.
• Studied the doping of V2O5 with 3d transition metals (Sc to Zn).

Main Results:

• The PBE+U+D2 method accurately reproduced the experimental band gap and lattice parameters of V2O5, overcoming GGA limitations.
• Doping V2O5 with 3d elements significantly altered its structural and electronic properties.
• A substantial increase in electrical conductivity was predicted for doped V2O5 materials.

Conclusions:

• The DFT+U+D2 approach provides a reliable computational tool for studying V2O5.
• Doping V2O5 with 3d elements is a viable strategy to enhance its conductivity.
• This research highlights the potential of doped V2O5 as a superior cathode material for next-generation metal-ion batteries.