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Regulation of electronic structure of monolayer MoS2 by pressure

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Abstract

Understanding pressure-regulated electronic properties is crucial for integrating two-dimensional semiconductors into flexible electronic devices and pressure sensors. We thoroughly explored the tunability of the electronic structure of monolayer MoS2 upon the application of perpendicular pressure and shear stress by using first-principles calculations. The band gap increased at low pressures and then decreased as the pressure increased. Variations in the band gap are caused by the combined interaction of the increasing and decreasing trends in the band gap. The increase in the band gap is induced by the enhancement of the p–d orbital interaction at the top of the valence band (TVB). The delocalization of charge and unstable hybridization bonding causes a reduction in the band gap. The band gap under perpendicular pressure modes is closely related to the structural variation. Shear stress can effectively reduce the band gap with minimal change to the crystal structure. The maximum point at the TVB and the minimum point at the bottom of the conduction band are different for all pressure modes, resulting in various anisotropic properties. This study provides a theoretical basis for modulating the electrical and optical properties of monolayer MoS2.

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摘要

了解电子性质的压力可调节性对将二维半导体应用于柔性电子设备和压力传感器中至关重要。我们利用第一性原理计算, 深入探讨了垂直压力和剪应力作用下单层MoS2的电子结构的可调性。带隙的变化是由带隙增大和减小趋势的共同作用引起的。随着压力的增大, 带隙先增大后减小。其中, 价带顶端p-d轨道相互作用的增强引起了禁带宽度的增加; 电荷的离域和成键的稳定降低使能带隙减小。施加垂直压力时, 材料的带隙与结构的变化密切相关。但剪应力却晶体结构变化极小时有效地减小带隙。不同的施压模式引起能带价带顶和导带底部结构变化剧烈, 从而导致材料在不同压力模式下具有分明的各向异性特性。本研究为调制MoS2单分子层的电学和光学性质提供了理论依据。

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Acknowledgements

This research was financially supported by the National Key R&D Program of China (No. 2019YFB2204500), Shenzhen Science and Technology Program (No. KQTD20180412181422399), the Science and Technology Innovation Commission of Shenzhen (Nos. JCYJ20180507181858539 and JCYJ20190808173815205), the National Natural Science Foundation of China (Nos. 11575074, 11975006 and 51804199) and the Natural Science Foundation of Guangdong Province (No. 2019A1515012111).

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  1. Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen, 518060, China

    Qiao-Lu Lin, Zheng-Fang Qian, Xiang-Yu Dai, Yi-Ling Sun & Ren-Heng Wang

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Lin, QL., Qian, ZF., Dai, XY. et al. Regulation of electronic structure of monolayer MoS2 by pressure. Rare Met. 41, 1761–1770 (2022). https://doi.org/10.1007/s12598-021-01888-w

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  • DOI: https://doi.org/10.1007/s12598-021-01888-w

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