Search research articles

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

Related Concept Videos

Energy Bands in Solids

Energy Bands in Solids

Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...

You might also read

Related Articles

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

Sort by

Same author

An <i>ab initio</i> study and machine learning framework to capture the motional effects in solid-state NMR of lithium-ion conductors.

Journal of materials chemistry. A·2026

Same author

Uncertainty-Driven Deep-Ensemble Temporal Convolutional Networks for Predicting Chemical Reaction Dynamics.

Journal of chemical theory and computation·2026

Same author

Auger Decay Facilitated Vacancy Formation in PtSe<sub>2</sub> Monolayer under Electron Beam.

The journal of physical chemistry letters·2026

Same author

Harnessing microalgae for the biosynthesis of molecular crystals.

Nature biotechnology·2026

Same author

Long-Lived Photoluminescence of Photostable One-Dimensional Picoperovskites.

Small science·2026

Same author

Single-Crystalline Borate Covalent Organic Frameworks for Solid-State Lithium Metal Batteries.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026

Search research articles

Related Experiment Video

Updated: Jul 26, 2025

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

Published on: June 9, 2023

First-Principles Band Alignments at the Si:Anatase TiO₂ Interface.

Yide Chang¹, Jonathan R Yates¹, Christopher E Patrick¹

¹Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.

|June 12, 2023

Summary

The electronic properties of silicon (Si) and titanium dioxide (TiO2) solar cells are sensitive to interface structure. Our calculations reveal that oxygen termination significantly reduces band offsets, impacting solar cell efficiency.

More Related Videos

Atomically Defined Templates for Epitaxial Growth of Complex Oxide Thin Films

Atomically Defined Templates for Epitaxial Growth of Complex Oxide Thin Films

Published on: December 4, 2014

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Related Experiment Videos

Last Updated: Jul 26, 2025

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

Published on: June 9, 2023

Atomically Defined Templates for Epitaxial Growth of Complex Oxide Thin Films

Atomically Defined Templates for Epitaxial Growth of Complex Oxide Thin Films

Published on: December 4, 2014

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Area of Science:

Materials Science
Solid State Physics
Renewable Energy

Background:

Titanium dioxide (TiO2) is a key material for electron transport layers in silicon (Si) solar cells.
The Si:TiO2 interface structure changes with fabrication, affecting electronic properties like band alignment.
Understanding these changes is crucial for optimizing solar cell performance.

Purpose of the Study:

To investigate the impact of surface orientation and termination on Si:TiO2 band alignments using first-principles calculations.
To compare different theoretical methods for calculating band offsets.

Main Methods:

First-principles calculations of band alignments between Si and anatase TiO2.
Investigation of various surface orientations and terminations (e.g., O-terminated Si).
Comparison of vacuum-level alignment with heterostructure models and different exchange-correlation functionals (PBE + U, GW, rSCAN).

Main Results:

Oxygen termination of Si slabs significantly reduces band offset (up to 2.5 eV).
Anatase TiO2 (101) surface shows a 0.5 eV higher band offset compared to (001).
Heterostructure models generally agree with vacuum-level alignments for stoichiometric/H-terminated slabs, but miss the O-termination effect.
The rSCAN functional offers improved accuracy over PBE, but further corrections are needed for <0.5 eV precision.

Conclusions:

Surface termination and orientation critically influence Si:TiO2 band alignments.
Accurate theoretical modeling requires careful consideration of interface structure and computational methods.
Findings provide insights for designing efficient Si solar cells with TiO2 electron transport layers.