层状$\text{TiS}_3$中的应变诱导带隙工程
Strain induced bang-gap engineering in layered $\text{TiS}_3$
摘要：
通过结合{ \it ab initio}计算和实验，我们演示了过渡金属三硫族化物TiS $_3$的带隙可以通过诱导拉伸或压缩应变进行修改。我们通过数值计算表明，层状TiS $_3$的电子带隙可以修改为单层，双层和散装材料通过诱导流体静压或应变。此外，我们发现，单层和双层表现出从直接到间接间隙的过渡时，应变增加的方向容易运输。控制带隙的能力及其性质可对用于光学应用的TiS $_3$的使用产生影响。我们验证了我们的预测，通过光学吸收实验，提出了一个带隙增加高达10%的拉伸应力沿易输运方向应用。
英文摘要：
By combining {\it ab initio} calculations and experiments we demonstrate how the band gap of the transition metal tri-chalcogenide TiS$_3$ can be modified by inducing tensile or compressive strain. We show by numerical calculations that the electronic band gap of layered TiS$_3$ can be modified for monolayer, bilayer and bulk material by inducing either hydrostatic pressure or strain. In addition, we find that the monolayer and bilayer exhibits a transition from a direct to indirect gap when the strain is increased in the direction of easy transport. The ability to control the band gap and its nature can have an impact in the use of TiS$_3$ for optical applications. We verify our prediction via optical absorption experiments that present a band gap increase of up to 10\% upon tensile stress application along the easy transport direction.
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