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Optical Response, Lithium Doping, and Charge Transfer in Sn-Based 312 MAX Phases
Md Abdul Hadi1,2, Nicolas Kelaidis3,4, Stavros-Richard G Christopoulos5,6
1Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh.
ACS Omega
|July 24, 2023
Summary
This study investigates Sn-based MAX phases, revealing their metallic properties and optical responses. Lithium doping shows promising lower formation energies, suggesting potential for advanced materials applications.
Area of Science:
- Materials Science
- Computational Physics
- Solid State Chemistry
Background:
- MAX phases are a family of ternary carbides and nitrides with unique properties.
- Sn-based MAX phases are less explored compared to other M-element compositions.
- Understanding their electronic and optical properties is crucial for potential applications.
Purpose of the Study:
- Investigate the optical response, lithium doping effects, and charge transfer in M3SnC2 MAX phases (M=Ti, Zr, Hf).
- Utilize density functional theory (DFT) and electron localization function (ELF) for comprehensive analysis.
- Compare Li-doped MAX phases with their 211 counterparts and 2D MXenes.
Main Methods:
- Density functional theory (DFT) calculations.
- Analysis of optical parameters including conductivity, refractive index, and dielectric functions.
- Electron localization function (ELF) and Bader charge analysis for bonding and charge transfer.
Main Results:
- All three Sn-based MAX phases (Ti3SnC2, Zr3SnC2, Hf3SnC2) exhibit metallic behavior with distinct optical anisotropies.
- Li-doped Zr3SnC2 and Hf3SnC2 show significantly lower formation energies than their 211 MAX phase analogs.
- Li-doped Ti3SnC2 also demonstrates a lower formation energy compared to Ti3C2 MXene, indicating potential as a photothermal material.
- ELF analysis reveals strong localization between C and M ions, and weaker bonds between Sn and M ions.
Conclusions:
- The investigated Sn-based MAX phases possess tunable optical properties and metallic characteristics.
- Lithium doping in these MAX phases is energetically favorable, suggesting their potential for novel material development.
- The electronic structure and bonding nature provide insights into their stability and potential applications, particularly in photothermal applications.
