在现代通信技术中，微波介质材料扮演着至关重要的角色。这些材料的介电性质是决定其在高科技应用中性能的关键因素。然而，传统的材料设计方法往往依赖于耗时且成本高昂的试错实验。本研究采用Sure Independence Screening and Sparsifying Operator（SISSO）方法，旨在构建一个可解释的模型，以理性设计具有特定介电常数的微波介质材料。我们的模型能够揭示材料组成、结构与其介电性能之间的复杂关系，为微波介质材料科学领域提供新的洞见，并指导未来微波介质材料的高效设计。
一年一度的材料系夏令营又开始了，详情请查看材料系公众号推文2024夏令营.
The electronic structure of two-dimensional (2D) materials are inherently prone to environmental perturbations, which may pose significant challenges to their applications in electronic or optoelectronic devices. A 2D material couples with its environment through two mechanisms: local chemical coupling and nonlocal dielectric screening effects. The local chemical coupling is often difficult to predict or control experimentally. Nonlocal dielectric screening, on the other hand, can be tuned by choosing the substrates or layer thickness in a controllable manner. Therefore, a compelling 2D electronic material should offer band edge states that are robust against local chemical coupling effects. Here it is demonstrated that the recently synthesized MoSi2N4 is an ideal 2D semiconductor with robust band edge states protected from capricious environmental chemical coupling effects. Detailed many-body perturbation theory calculations are carried out to illustrate how the band edge states of MoSi2N4 are shielded from the direct chemical coupling effects, but its quasiparticle and excitonic properties can be modulated through the nonlocal dielectric screening effects. This unique property, together with the moderate band gap and the thermodynamic and mechanical stability of this material, paves the way for a range of applications of MoSi2N4 in areas including energy, 2D electronics, and optoelectronics.
二维（2D）材料的电子结构容易受到环境的干扰，这可能对其在电子或光电设备中的应用构成重大挑战。一般来说，二维材料通过局域化学耦合和非局域介电屏蔽效应这两种机制与环境耦合。局域化学耦合通常很难预测或在实验中精准控制。而非局域介电屏蔽则可以通过选择衬底或材料厚度的方式来进行调整。因此，一个理想的二维电子材料应该提供对局域化学耦合效应不敏感的带边电子态。这里证明了最近实验上合成的MoSi2N4就是这样一种理想的二维半导体：其鲁棒的带边电子态不受反复无常的化学环境耦合效应影响。通过详细的多体微扰理论计算，说明MoSi2N4的带边电子态是如何被屏蔽在直接的化学耦合效应之外，但是它的准粒子和激子特性可以通过非局域的介电屏蔽效应进行调控。这种独特的性质，加上这种材料适度的带隙和热力学稳定性，为MoSi2N4在能源、二维电子学和光电子学等领域的一系列应用铺平了道路。
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