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A systematic study of work function and electronic properties of MXenes from first principles
Khabib Yusupov1, Jonas Björk1, Johanna Rosen1
1Division of Materials Design, Department of Physics, Chemistry, and Biology, Linköping University Linköping 581 83 Sweden khabib.yusupov@liu.se.
Nanoscale Advances
|July 27, 2023
Summary
Surface terminations significantly alter MXene properties. This study reveals how different termination species influence electronic structure and stability, offering insights for designing advanced 2D materials with tunable work functions and improved conductivity.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Surface Science
Background:
- MXenes are a rapidly growing family of 2D materials with diverse compositions and tunable properties.
- Surface terminations critically dictate the electronic and physical characteristics of MXenes.
- Understanding termination effects is key to unlocking MXene applications.
Purpose of the Study:
- To investigate the influence of various termination species (O, NH, N, S, F, Cl, Br, I) on MXene properties.
- To analyze changes in electronic structure, work function, dynamical stability, and atomic configurations.
- To identify structure-property relationships for MXene functionalization.
Main Methods:
- Computational modeling of MXene systems (Ti2C, Nb2C, V2C, Mo2C, Ti3C2, Nb4C3) with different terminations.
- Calculation of electronic structure, work function, dynamical stability, and atomic charges/distances.
- Systematic analysis of trends based on termination species' electronegativity and intrinsic properties.
Main Results:
- Work function generally decreases with decreasing termination electronegativity, correlating with reduced atomic charges and increased metal-termination distance.
- NH terminations exhibit exceptionally low work functions due to an intrinsic dipole moment.
- Many previously reported semiconducting MXenes are found to be dynamically unstable; halogen terminations enhance electrical conductivity.
Conclusions:
- Termination species play a crucial role in determining MXene work function, electronic structure, and stability.
- Rational selection of terminations can tune MXene properties for specific applications.
- Halogen terminations offer a promising route for enhancing MXene electrical conductivity.
