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Surface Functionalization of Metal-Organic Frameworks for Improved Moisture Resistance

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Published on: September 5, 2018

Tuning the Work Function of MXene via Surface Functionalization.

See Wee Koh^1,2, Lavie Rekhi³, Arramel^4,5

¹School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore 639798.

ACS Applied Materials & Interfaces

|December 14, 2023

Summary

This summary is machine-generated.

Researchers tuned the work function (WF) of MXene Ti3C2Tx materials by over 1 eV using surface terminations. This precise control of WF in 2D materials opens new avenues for energy applications.

Keywords:

DFT calculation conductivity surface termination two-dimensional MXene work function

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Area of Science:

Materials Science
Surface Chemistry
Nanotechnology

Background:

MXenes, a class of 2D materials, possess tunable properties and versatile surface chemistry.
Controlling the work function (WF) is crucial for optimizing MXene applications in electronics and energy.

Purpose of the Study:

To investigate the work function (WF) tuning of MXene Ti3C2Tx.
To explore the impact of different synthesis routes and surface terminations on WF.
To provide insights for MXene applications in energy technologies.

Main Methods:

Synthesis of MXene Ti3C2Tx using hydrogen fluoride (HF) and molten salt etching.
Gas phase reactions to modify MXene surface terminations.
Density Functional Theory (DFT) calculations to model WF variations.

Main Results:

WF variations exceeding 0.6 eV were achieved through gas phase reactions.
WF increased from ~4.23 eV (molten salt-etched) to ~4.85 eV (HF-etched) for N-doped MXene.
DFT calculations predicted WF tuning across a >1 eV range by altering surface terminations.
WF changes correlated with surface termination modifications and TiO2/TiN phase formation.

Conclusions:

The work function of MXene Ti3C2Tx can be precisely tuned via surface termination engineering.
Surface termination modifications and phase formation significantly influence WF.
Tunable WF in MXenes holds promise for interfacial layers in photovoltaic and energy storage devices.