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Carrier Transport

Carrier Transport

The generation of electrical current in semiconductors is fundamentally driven by two mechanisms: drift and diffusion. These processes are essential for the functionality and performance of semiconductor-based devices.
Drift Current:
The drift of charge carriers is started by an external electric field (E). Charged particles, such as electrons and holes, experience an acceleration between collisions with lattice atoms. For electrons, this results in a drift velocity (vd) given by:

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Hydrogen Diffusion in Ti₃C₂ MXenes.

Norbert H Nickel¹

¹Helmholtz-Zentrum Berlin für Materialien und Energie, Nanoscale Solid-Liquid Interfaces, Schwarzschildstr. 8, 12489 Berlin, Germany.

|February 14, 2025

Summary

This summary is machine-generated.

Understanding hydrogen diffusion in 2D MXenes is key for energy storage. This study reveals that interstitial diffusion is the primary mechanism, crucial for optimizing MXene-based hydrogen energy systems.

Keywords:

Ti3C2 MXenes diffusion coefficients first-principles calculations hydrogen diffusion

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Area of Science:

Materials Science
Energy Storage
Computational Chemistry

Background:

Two-dimensional (2D) MXenes are promising materials for energy storage applications.
Efficient hydrogen energy storage in MXenes requires a deep understanding of hydrogen diffusion dynamics.

Purpose of the Study:

To investigate and elucidate the primary hydrogen diffusion mechanisms within 2D MXene structures.
To calculate key parameters governing hydrogen migration and diffusion.

Main Methods:

Utilized density functional theory (DFT) calculations.
Determined hydrogen migration barriers and hopping frequencies.
Calculated enthalpy and entropy of vacancy formation for various diffusion paths.

Main Results:

Hydrogen diffusion in 2D MXenes is predominantly governed by interstitial diffusion.
Calculated diffusion coefficients, prefactors (D0), activation energies (E), and hopping frequencies from ab initio methods for all investigated paths.

Conclusions:

Interstitial diffusion is the dominant pathway for hydrogen transport in 2D MXenes.
The findings provide critical insights for designing and enhancing MXene-based hydrogen energy storage devices.