自发非化学计量比作为控制带隙金属介电性能的旋钮
Spontaneous off-stoichiometry as the knob to control dielectric properties of gapped metals
AI总结：
该研究以 La3Te4 为例，通过第一性原理计算表明自发缺陷导致的非化学计量比可调控自由载流子浓度与介电响应，为设计光电和等离激元材料提供途径。
摘要：
利用第一性原理计算，并以 La3Te4 作为 n 型带隙金属的示例，我们证明带隙金属能够产生自发缺陷形成，从而得到非化学计量比化合物。重要的是，这些化合物具有不同的自由载流子浓度，并且可以通过优化合成条件来实现。调控自由载流子浓度的能力使人们能够定制带内和带间跃迁，从而总体上控制材料的光电性能。具体而言，通过实现不同的非化学计量比 La3-xTe4 化合物，可以使介电函数实部与零线发生特定交叉，降低等离子体频率对吸收光谱的贡献，或者更一般地，诱导金属—绝缘体转变。这在光电、等离激元和 epsilon-near-zero（介电常数近零）材料领域尤为重要，因为它使具有目标功能的材料设计成为可能。尽管本研究局限于这种特定的带隙金属，但我们证明其基础物理机制可迁移到其他带隙金属，并可普遍用于设计一大类新型光电/等离激元材料。
英文摘要：
Using the first-principles calculations and La3Te4 as an example of an n-type gapped metal, we demonstrate that gapped metals can develop spontaneous defect formation resulting in off-stoichiometric compounds. Importantly, these compounds have different free carrier concentrations and can be realized by optimizing synthesis conditions. The ability to manipulate the free carrier concentration allows to tailor intraband and interband transitions, thus controlling the optoelectronic properties of materials in general. Specifically, by realizing different off-stochiometric La3-xTe4 compounds, it is possible to reach specific crossings of the real part of the dielectric function with the zero line, reduce plasma frequency contribution to absorption spectra, or, more generally, induce metal-to-insulator transition. This is particularly important in the context of optoelectronic, plasmonic, and epsilon-near-zero materials, as it enables materials design with a target functionality. While this work is limited to the specific gapped metal, we demonstrate that the fundamental physics is transferable to other gapped metals and can be generally used to design a wide class of new optoelectronic/plasmonic materials.
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