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Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope

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Published on: May 28, 2016

Defect physics in complex energy materials.

Khang Hoang¹, M D Johannes²

¹Department of Physics, North Dakota State University, Fargo, ND 58108, United States of America.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|June 30, 2018

Summary

Defect physics in complex battery materials is challenging. First-principles calculations offer a powerful approach to predict defect behavior, guiding synthesis and understanding material properties.

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Area of Science:

Materials Science
Solid-State Physics
Computational Chemistry

Background:

Complex transition-metal oxides and polyanionic materials are crucial for battery electrodes.
Crystallographic point defects significantly influence the properties and performance of these materials.
Understanding defect physics is essential for advancing battery technology.

Purpose of the Study:

To review recent advances in studying defects and doping in complex materials using first-principles calculations.
To highlight a theoretical and computational approach for predicting defect landscapes and guiding synthesis.
To provide insights into electronic/ionic conduction and doping effects in functional materials.

Main Methods:

Utilizing first-principles calculations to investigate defect physics.
Predicting defect formation and behavior under various synthesis conditions.
Analyzing mechanisms for charge transport and electrochemical reactions.

Main Results:

Demonstrated the ability of first-principles calculations to predict defect landscapes.
Provided guidelines for defect characterization and controlled synthesis.
Uncovered mechanisms governing electronic/ionic conduction and electrochemical processes.
Explained the impact of doping on material properties.

Conclusions:

First-principles calculations provide a robust methodological template for understanding and designing complex functional materials.
This approach is applicable beyond battery materials to any field where defect physics is critical.
Advances in defect studies using computational methods are key to developing next-generation materials.