First-principles study on the mechanical properties and strain- and electric field-tunable electronic and optoelectronic behavior of MoA2 (A = Se, Te) monolayers

IF 1.8 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-08-15 DOI:10.1016/j.susc.2025.122831

Dinh The Hung , Nguyen Hoang Linh , Tran The Quang , Do Van Truong

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Abstract

We conduct a first-principles study on the mechanical, electronic, and optoelectronic properties of monolayer MoA₂ (A = Se, Te) in 1T’ and 2H phases for nanoelectronics. The 2H phase exhibits exceptional mechanical strength, sustaining up to 26 % strain with a peak stress of 12.74 N/m. Electronic analysis reveals direct band gaps of 1.83 eV for MoSe₂ and 1.48 eV for MoTe₂, while the 1T’ phase remains metallic under strain and electric fields. Notably, the 2H phase undergoes a strain-induced direct-to-indirect bandgap transition, highlighting its sensitivity to mechanical perturbation. Optical absorption in the 2H phase strongly responds to strain and electric fields, with 2H-MoSe₂ showing visible-range enhancement. These findings underscore the coupled tunability of MoA₂ monolayers, positioning them as promising candidates for flexible, optoelectronic, and field-responsive devices.

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MoA2 （A = Se, Te）单层材料力学性能及应变和电场可调谐电子和光电子行为的第一性原理研究

我们对纳米电子学中1T′和2H相单层MoA2 （a = Se, Te）的机械、电子和光电子特性进行了第一性原理研究。2H相表现出优异的机械强度，可承受高达26%的应变，峰值应力为12.74 N/m。电子分析显示MoSe2的直接带隙为1.83 eV， MoTe2的直接带隙为1.48 eV，而1T '相在应变和电场作用下仍保持金属形态。值得注意的是，2H相经历了应变诱导的直接到间接的带隙转变，突出了其对机械扰动的敏感性。2H相的光吸收对应变和电场响应强烈，其中2H- mose2表现出可见光范围增强。这些发现强调了MoA2单层膜的耦合可调性，使其成为柔性、光电和场响应器件的有前途的候选者。

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.