面内回転対称性の破断によるホモバイレイヤーWS₂の高い熱電性能の工学的実現

Sani Abdulkarim^1,2, Wang Yi¹, Yuqiang Wu¹

¹School of Mathematics and Physics, University of Science and Technology, Beijing, Beijing, China. mengtaosun@ustb.edu.cn.

Physical chemistry chemical physics : PCCP

|January 7, 2026

Abstract:

In this study, we investigate the influence of in-plane rotational symmetry breaking on the thermoelectric properties of homobilayer WS₂ using first-principles calculations combined with the non-equilibrium Green's function approach. The in-plane rotational symmetry breaking induces structural modifications that alter the effective mass and density of states, which directly boosts the Seebeck coefficient and, consequently, the thermopower. Specifically, for both P and N-type, 38.21° configuration exhibits the highest Seebeck coefficient, which is 1.17 and 1.13 times higher than that of the pristine homobilayer. Additionally, the lattice contributions to the heat flow are suppressed due to enhanced interfacial phonon scattering as more scattering channels emerge from superlattice formation. These synergistic effects result in a remarkable enhancement of the thermoelectric performance, with the 21.79° twisted bilayer exhibiting an N-type ZT that is 1.25 times higher than that of the pristine homobilayer, while the 38.21° configuration recorded a P-type ZT that is 1.21 times higher at 800 K. This represents an important milestone, given that homobilayers benefit from perfect lattice matching and structural uniformity, making them easier to fabricate than heterobilayers. These findings underscore the prospects of in-plane rotational symmetry breaking in enhancing the efficiency of thermoelectric devices.

キーワード:

熱電材料 WS₂ 二硫化タングステンツイストバイレイヤー対称性の破断エネルギー変換ゼーベック係数熱伝導率第一原理計算非平衡グリーン関数法

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