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Order-Ncalculations for thermoelectric power factor based on linear response theory.
Hiroyuki Ishii1, Nobuhiko Kobayashi1, Kenji Hirose2
1Department of Applied Physics, Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573, Japan.
Summary
We developed a new quantum transport calculation method to assess thermoelectric properties like electric conductivity and Seebeck coefficient. This approach directly uses current correlations, offering an atomistic view for material performance evaluation.
Area of Science:
- Condensed Matter Physics
- Quantum Mechanics
- Materials Science
Background:
- Thermoelectric materials are crucial for energy harvesting and cooling.
- Accurate calculation of thermoelectric transport coefficients is essential for material design.
- Conventional methods can be computationally intensive or limited in scope.
Purpose of the Study:
- To introduce a novel order-N quantum transport calculation methodology.
- To evaluate thermoelectric transport coefficients directly from current correlations.
- To provide an atomistic approach for assessing thermoelectric performance.
Main Methods:
- Developed an order-N quantum transport calculation methodology.
- Utilized linear response theory to correlate heat and electric current.
- Applied the method to a 2D square-lattice model with static disorder.
Main Results:
- Successfully calculated thermoelectric transport coefficients.
- Confirmed consistency between the new method and conventional approaches.
- Demonstrated the methodology's effectiveness on a disordered lattice model.
Conclusions:
- The proposed order-N methodology offers an effective way to compute thermoelectric coefficients.
- This approach enables quantum mechanical evaluation of thermoelectric performance at the atomistic level.
- It is suitable for analyzing micron-scale materials.
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