Abstract

In this paper, we present a comprehensive study of the basic electronic properties of two typical two-dimensional materials, monolayer InSe and MoS₂ in the presence of various in-plane strains. Our results demonstrate that both materials exhibit similar trends in the variation of band gaps with strain modulations. With the application of strain, a transition between indirect and direct band gap is observed in monolayer InSe. Otherwise, on the application of strains, the band edge of MoS₂ shows an excursion from K point and the electron mobility can be enhanced by compressive strain. The electron mobility of InSe can be boosted by about 10% and thus up to \( 2.24 \times 10^{3} \;{\hbox{cm}}^{2} /\left( {{\hbox{V}}\;{\hbox{s}}} \right) \), which approaches one order of magnitude later than that of MoS₂. After rebuilding the structure, we introduce illumination to our two-probe system and measure the response. The high responsivity and excellent strain flexibility of InSe rather than MoS₂ make it superior as a candidate for the next generation ultrathin electronic and optoelectronic devices.

中文翻译：

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单层InSe和MoS 2应变效应的从头算模拟：从电子迁移率到光电效应

抽象的

在本文中，我们对两种典型的二维材料（在存在各种面内应变的情况下）单层InSe和MoS ₂的基本电子性质进行了全面研究。我们的结果表明，两种材料在带隙随应变调制的变化中均表现出相似的趋势。通过施加应变，在单层InSe中观察到了间接带隙和直接带隙之间的过渡。否则，在施加应变时，MoS ₂的能带边缘显示出从K点偏移，并且可以通过压缩应变来增强电子迁移率。InSe的电子迁移率可以提高约10％，因此可以提高到\（2.24 \ times 10 ^ {3} \; {\ hbox {cm}} ^ {2} / \ left（{{\ hbox {V} } \; {\ hbox {s}}} \ right）\），比MoS ₂晚一个数量级。重建结构后，我们将照明引入我们的双探头系统并测量响应。InSe而不是MoS ₂的高响应性和出色的应变柔韧性使其成为下一代超薄电子和光电器件的候选者。