Abstract Modulating the bandgap of two-dimensional (2D) semiconductors is of particular importance for electronics, optoelectronics, and sensors applications in the nanoscale. Here, based on first-principles calculations, we report the modulation of electronic, mechanical, and optical properties of a ternary transition metal chalcogenide ZrGeTe4 monolayer with the applied external strain. The perfect 2D ZrGeTe4 crystal is a semiconductor with a direct bandgap of 1.21 eV, exhibiting anisotropic elastic and optical response. Both external compression and tensile strain can reduce its bandgap linearly, resulting in the modulation of its optical absorption edge. In particular, a semiconductor-to-metal transition observed in ZrGeTe4 monolayer under a compression strain. The flexibility and significantly strain-tunable electronics properties in 2D ZrGeTe4 monolayer render its great potential in the nanoscale electronic and optoelectronic applications.

中文翻译：

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通过应变实现单层 ZrGeTe4 的带隙工程：第一性原理研究

摘要 调制二维 (2D) 半导体的带隙对于纳米级的电子、光电子和传感器应用特别重要。在这里，基于第一性原理计算，我们报告了外加应变对三元过渡金属硫族化物 ZrGeTe4 单层的电子、机械和光学性质的调制。完美的二维 ZrGeTe4 晶体是一种直接带隙为 1.21 eV 的半导体，表现出各向异性的弹性和光学响应。外部压缩和拉伸应变都可以线性地减小其带隙，从而导致其光吸收边的调制。特别是，在压缩应变下在 ZrGeTe4 单层中观察到半导体到金属的转变。