Search research articles

Related Concept Videos

Ionic Crystal Structures

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Diffuson-Driven Lattice Thermal Conductivity in Zintl Arsenides: Disrupting Mass-Thermal Conductivity Relation for High Thermoelectric Performance.

Journal of the American Chemical Society·2025

Same author

Electronic energy levels of aqueous hydroxyl species.

Physical chemistry chemical physics : PCCP·2025

Same author

Strained-Induced Morphological Reconstruction of RuO<sub>2</sub>(110) Thin-Film Electrocatalysts.

Journal of the American Chemical Society·2025

Same author

Surface Acidity of Oxygen Evolution Intermediates by Excited State Optical Spectroscopy.

Journal of the American Chemical Society·2025

Same author

Map of the Zintl AM<sub>2</sub>Pn<sub>2</sub> Compounds: Influence of Chemistry on Stability and Electronic Structure.

Chemistry of materials : a publication of the American Chemical Society·2025

Same author

BaCu<sub>4/3</sub>Si<sub>2/3</sub>P<sub>2</sub> and BaCu<sub>2-(<i>x</i>+<i>y</i>)</sub>Zn<sub><i>x</i></sub>Si<sub><i>y</i></sub>P<sub>2</sub>: Expanding the Semiconducting Landscape in the ThCr<sub>2</sub>Si<sub>2</sub>-Type Family.

Inorganic chemistry·2025

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Video

Updated: May 26, 2025

Morphology Control for Fully Printable Organic–Inorganic Bulk-heterojunction Solar Cells Based on a Ti-alkoxide and Semiconducting Polymer

Morphology Control for Fully Printable Organic–Inorganic Bulk-heterojunction Solar Cells Based on a Ti-alkoxide and Semiconducting Polymer

Published on: January 10, 2017

Do Small Hole Polarons Form in Bulk Rutile TiO₂?

Shay McBride¹, Wei Chen², Tanja Cuk³

¹Thayer School of Engineering, Dartmouth College, Hanover, New Hampshire 03755, United States.

The Journal of Physical Chemistry Letters

|February 24, 2025

Summary

Small hole polarons are crucial for titanium dioxide (TiO2) photocatalysis. Our study confirms their slight stability in rutile TiO2, resolving long-standing experimental and theoretical debates.

More Related Videos

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Published on: February 8, 2018

Spark Plasma Sintering Apparatus Used for the Formation of Strontium Titanate Bicrystals

Spark Plasma Sintering Apparatus Used for the Formation of Strontium Titanate Bicrystals

Published on: February 9, 2017

Related Experiment Videos

Last Updated: May 26, 2025

Morphology Control for Fully Printable Organic–Inorganic Bulk-heterojunction Solar Cells Based on a Ti-alkoxide and Semiconducting Polymer

Morphology Control for Fully Printable Organic–Inorganic Bulk-heterojunction Solar Cells Based on a Ti-alkoxide and Semiconducting Polymer

Published on: January 10, 2017

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Published on: February 8, 2018

Spark Plasma Sintering Apparatus Used for the Formation of Strontium Titanate Bicrystals

Spark Plasma Sintering Apparatus Used for the Formation of Strontium Titanate Bicrystals

Published on: February 9, 2017

Area of Science:

Materials Science
Solid-State Physics
Quantum Chemistry

Background:

Small polarons mediate hole transport, vital for titanium dioxide (TiO2) photocatalysis.
The existence and stability of small hole polarons in rutile TiO2 remain debated between theoretical and experimental findings.

Purpose of the Study:

To investigate the stability and characteristics of small hole polarons in bulk rutile TiO2 using advanced computational methods.
To resolve discrepancies regarding the presence of small hole polarons in TiO2.

Main Methods:

Employed first-principles computations utilizing a Koopmans' compliant hybrid functional.
Incorporated charge correction methods to accurately model electronic properties.
Calculated formation energies for polaron states in rutile and anatase TiO2.

Main Results:

Confirmed the existence of small hole polarons in bulk rutile TiO2.
Demonstrated that a fraction of exchange, satisfying Koopmans' compliance, is necessary for accurate band gap reproduction with charge correction.
Found small hole polarons to be only slightly stable in rutile TiO2, with formation energies marginally lower than delocalized states.
Observed greater stability of small hole polarons in anatase TiO2 compared to rutile.

Conclusions:

First-principles computations support the slight stability of small hole polarons in rutile TiO2, reconciling theoretical and experimental viewpoints.
The findings clarify the role of small polarons in TiO2, impacting photocatalysis efficiency.
Anatase TiO2 exhibits enhanced stability for small hole polarons, suggesting potential differences in photocatalytic mechanisms.