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Related Experiment Video

Updated: Jun 17, 2026

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

Electronic and structural properties of V₂O₅ layered polymorphs.

Sakthi Kasthurirengan¹, Hartwin Peelaers¹

¹Department of Physics and Astronomy, University of Kansas, Lawrence, KS 66045, USA. skasthuri@ku.edu.

Physical Chemistry Chemical Physics : PCCP

|June 16, 2026

Summary

Vanadium pentoxide (V₂O₅) is a versatile battery material. Computational studies reveal its layered polymorphs have similar electronic properties, crucial for understanding ion intercalation.

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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.