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

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Computationally Driven Two-Dimensional Materials Design: What Is Next?

Jie Pan¹, Stephan Lany¹, Yue Qi²

¹Materials Science Center, National Renewable Energy Laboratory , Golden, Colorado 80401, United States.

|July 18, 2017

Summary

Researchers discovered ferromagnetism in functionalized nitride MXenes using theoretical computations, opening doors for new two-dimensional (2D) magnets in spintronics and quantum computing applications.

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Area of Science:

Materials Science
Condensed Matter Physics
Computational Chemistry

Background:

Two-dimensional (2D) materials are crucial for advanced technologies like spintronics and quantum information processing.
Theoretical computations have become indispensable tools for accelerating the discovery and design of novel 2D materials.

Purpose of the Study:

To explore the potential for achieving ferromagnetism in functionalized nitride MXenes.
To highlight the role of theoretical calculations in predicting the properties of 2D materials.
To discuss the future of computational methods in understanding the structure-property-synthesizability relationship of 2D materials.

Main Methods:

First-principles calculations were employed to investigate the magnetic properties of functionalized nitride MXenes.
A perspective was provided, summarizing existing knowledge and future directions.

Main Results:

Ferromagnetism was predicted in functionalized nitride MXenes.
This finding suggests a broad class of materials suitable for developing 2D magnets.

Conclusions:

Functionalized nitride MXenes represent a promising platform for realizing 2D magnets.
Computational approaches are vital for predicting material properties and guiding experimental synthesis.
Further development of computational tools is needed to fully predict the "structure-property-process (synthesizability)" relationship in 2D materials.