Electronic and structural properties of V₂O₅ layered polymorphs

Area of Science:

• Materials Science
• Computational Chemistry
• Electrochemistry

Background:

• Vanadium pentoxide (V₂O₅) is a key material for rechargeable batteries, capable of intercalating various ions.
• V₂O₅ exists in multiple layered polymorphs, with transitions influenced by intercalants and conditions.
• Limited data exists on the energetics and structural properties of these V₂O₅ polymorphs.

Purpose of the Study:

• To computationally investigate the properties of layered V₂O₅ polymorphs.
• To establish a reliable computational reference for V₂O₅ materials.
• To understand the electronic effects of ion intercalation in V₂O₅.

Main Methods:

• Hybrid density functional theory (DFT) calculations were employed.
• Van der Waals interactions were benchmarked, with Grimme D3 identified as the most accurate method.
• Electronic properties and structures of unintercalated V₂O₅ polymorphs were analyzed.

Main Results:

• Detailed electronic and structural data for various unintercalated V₂O₅ polymorphs were obtained.
• The primary electronic impact of intercalants is the filling of conduction bands.
• Most V₂O₅ polymorphs exhibit similar band gaps and band structures, barring the β-phase.

Conclusions:

• Layered V₂O₅ polymorphs possess broadly similar electronic characteristics.
• The computational approach provides valuable insights into V₂O₅ as a battery electrode material.
• Further research can leverage these findings for designing advanced energy storage solutions.