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Titanium nitride halides monolayers: promising 2D anisotropic thermoelectric materials
Cong Wang1, Guoying Gao1,2
1School of Physics, Huazhong University of Science and Technology, Wuhan 430074, People's Republic of China.
Summary
This study explores ternary TiNX monolayers for 2D anisotropic thermoelectric materials. These materials show promising thermoelectric performance with significant directional differences in electron and phonon transport.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Two-dimensional (2D) graphene-like materials are extensively studied for thermoelectric applications.
- Existing research primarily focuses on binary compounds with isotropic transport properties.
- Anisotropic thermoelectric materials offer potential for enhanced device performance.
Purpose of the Study:
- To investigate the thermoelectric transport properties of ternary TiNX (X = F, Cl, Br) monolayers.
- To explore the anisotropy in electron and phonon transport within these materials.
- To identify promising candidates for 2D anisotropic thermoelectric applications.
Main Methods:
- First-principles calculations.
- Boltzmann transport theory.
- Analysis of electron and phonon transport properties.
Main Results:
- TiNX monolayers exhibit both electron and phonon anisotropic transport.
- A large p-type power factor and low lattice thermal conductivity were observed along the y-direction.
- Highest ZT values reached 1.00 (TiNF), 0.89 (TiNCl), and 1.17 (TiNBr) at 500 K along the y-direction for p-type doping.
- Anisotropy is linked to group velocities, phonon relaxation times, and three-phonon scattering phase space.
Conclusions:
- TiNX monolayers demonstrate significant potential as 2D anisotropic thermoelectric materials.
- The observed anisotropy in transport properties is crucial for optimizing thermoelectric performance.
- These findings pave the way for designing advanced thermoelectric devices utilizing anisotropic materials.
