Engineering Symmetry Breaking in Twisted MoS2-MoSe2 Heterostructures for Optimal Thermoelectric Performance

被引:5
作者
Xiong, Hanping [1 ]
Nie, Xianhua [1 ]
Zhao, Li [1 ]
Deng, Shuai [1 ]
机构
[1] Tianjin Univ, State Key Lab Engines, Tianjin 300350, Peoples R China
基金
中国国家自然科学基金;
关键词
symmetry breaking; interlayer twist; heterostructures; electroniccoupling; TMDCs; THERMAL TRANSPORT-PROPERTIES; TRANSITION; GRAPHENE; MOS2; MONOLAYER;
D O I
10.1021/acsami.4c03767
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
Engineering symmetry breaking in thermoelectric materials holds promise for achieving an optimal thermoelectric efficiency. van der Waals (vdW) layered transition metal dichalcogenides (TMDCs) provide critical opportunities for manipulating the intrinsic symmetry through in-plane symmetry breaking interlayer twists and out-of-plane symmetry breaking heterostructures. Herein, the symmetry-dependent thermoelectric properties of MoS2 and MoSe2 obtained via first-principles calculations are reported, yielding an advanced ZT of 2.96 at 700 K. The underlying mechanisms reveal that the in-plane symmetry breaking results in a lowest thermal conductivity of 1.96 W<middle dot>m(-1)<middle dot>K-1. Additionally, the electric properties can be significantly modulated through band flattening and bandgap alteration, stemming directly from the modified interlayer electronic coupling strength owing to spatial repulsion effects. In addition, out-of-plane symmetry breaking induces band splitting, leading to a decrease in the degeneracy and complex band structures. Consequently, the power factor experiences a notable enhancement from similar to 1.32 to 1.71 x 10(-2) W<middle dot>m(-1)<middle dot>K-2, which is attributed to the intricate spatial configuration of charge densities and the resulting intensified intralayer electronic coupling. Upon simultaneous implementation of in-plane and out-of-plane symmetry breaking, the TMDCs exhibit an indirect bandgap to direct bandgap transition compared to the pristine structure. This work demonstrates an avenue for optimizing thermoelectric performance of TMDCs through the implementation of symmetry breaking.
引用
收藏
页码:25124 / 25135
页数:12
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