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Modulating Thermoelectric and Optical Properties of Bi2Te3 Monolayers Via Band Engineering
Tingting Zhang1, Xianghe Li1, Jing Chen1
1School of Electronics and Information, Henan Key Laboratory of Information Functional Materials and Sensing Technology, Zhengzhou University of Light Industry, Zhengzhou450002, China.
Langmuir : the ACS Journal of Surfaces and Colloids
|August 11, 2026
Summary
Atomic substitution in Bi2Te3 monolayers significantly enhances thermoelectric performance. Specific substitutions boost electrical transport or reduce thermal conductivity, leading to higher ZT values for advanced thermoelectric and optical devices.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Band structure engineering is crucial for optimizing thermoelectric (TE) and optical properties of semiconductors.
- Bismuth telluride (Bi2Te3) is a well-known thermoelectric material, but its performance can be further improved.
Purpose of the Study:
- To investigate the effects of atomic substitution (S, Se, Y, La) on the thermoelectric and optical properties of Bi2Te3 monolayers.
- To explore methods for enhancing the figure of merit (ZT) in Bi2Te3-based materials.
Main Methods:
- First-principles calculations were employed to study material properties.
- Boltzmann transport theory was utilized to analyze charge and heat transport.
- Atomic substitution strategies were systematically explored.
Main Results:
- Substitution with S or Se enhanced electrical transport but increased thermal conductivity.
- Substitution with Y or La significantly reduced lattice thermal conductivity, achieving 0.21 W m-1 K-1 for BiLaTe3 at 500 K.
- Maximum ZT values reached 3.66 (p-type Bi2Te2Se) and 1.00 (n-type BiLaTe3), outperforming pristine Bi2Te3.
Conclusions:
- Atomic substitution offers a viable route to tailor the thermoelectric and optical properties of Bi2Te3 monolayers.
- The modified Bi2Te3 monolayers show great potential for applications in thermoelectric generators and optical devices.
