Uniaxial strain effects on the electronic and thermoelectric properties of SnSe monolayer: A density functional theory study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-17 DOI:10.1016/j.comptc.2025.115184

Erik Bhekti Yutomo , Fatimah Arofiati Noor , Toto Winata

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Abstract

The effect of uniaxial strain on the structural, electronic, and thermoelectric properties of SnSe monolayer was investigated using density functional theory combined with Boltzman transport theory. We consider two different uniaxial strain directions: zigzag, and armchair directions. Highly anisotropic linear Poisson ratios were observed under uniaxial strains. A nonlinear relationship between bandgap with uniaxial strain manifests under zigzag-directed uniaxial strain. Then, bandgap decreases as uniaxial strain along armchair direction is increased. The Seebeck coefficient increased to 1.60 mV/K under a 2 % zigzag-directed uniaxial strain; this increase is closely associated with band convergence conditions in this system. Furthermore, 1 % of uniaxial strain along zigzag and armchair directions has optimized the ideal thermoelectric figure of merit at 300 K. This is due to the combination of moderate Seebeck coefficient and low electronic thermal conductivity. Our results provide a route for optimizing the thermoelectric properties of SnSe monolayer by strain engineering.

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单轴应变对SnSe单层电子和热电性能的影响：密度泛函理论研究

利用密度泛函理论结合玻尔兹曼输运理论研究了单轴应变对SnSe单层结构、电子和热电性能的影响。我们考虑两种不同的单轴应变方向：之字形方向和扶手椅方向。在单轴应变下观察到高度各向异性的线性泊松比。在之字形方向的单轴应变下，带隙与单轴应变呈非线性关系。然后，随着扶手椅方向单轴应变的增大，带隙减小。在2%之字形单轴应变下，塞贝克系数增加到1.60 mV/K；这种增加与该系统的波段收敛条件密切相关。此外，在300 K时，1%的单轴应变沿之字形和扶手椅方向优化了理想的热电性能。这是由于中等塞贝克系数和低电子导热系数的结合。我们的研究结果为利用应变工程优化SnSe单层材料的热电性能提供了一条途径。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.