标题： 基于计算的非晶氮化物 Y2WN4 的发现与合成 显示英文标题

标题： Computationally-guided discovery and synthesis of the amorphous nitride Y2WN4

摘要： 非晶材料具有独特的功能特性，这些特性在其晶体对应物中通常无法观察到。这使它们在许多技术应用中非常宝贵，例如在半导体器件中的扩散屏障。然而，通过计算指导寻找具有吸引力特性的新型功能非晶材料是一个重大挑战。在这项工作中，我们将理论与实验相结合，发现了并合成了非晶三元氮化物Y2WN4。我们展示了计算随机结构采样如何提供一种稳健的方法来识别难以结晶的化学成分。实验证明，预测的氮化物可以很容易地以非晶相合成，且没有可检测的析出物。该材料在高温下表现出卓越的抗结晶稳定性，以及优异的抗氧化性和抗铜扩散稳定性。此外，Y2WN4表现出光学吸收的陡峭起始点和间接带隙为2.24 eV。这些特性使其在电子器件中作为高性能扩散屏障并具有可调节的带边集成具有前景。 显示英文摘要

摘要： Amorphous materials offer unique functional characteristics, which are often not observed in their crystalline counterparts. This makes them invaluable for many technological applications, such as diffusion barriers in semiconductor devices. However, the computationally guided search for new functional amorphous materials with attractive properties represents a major challenge. In this work, we combine theory and experiment to discover and synthesize the amorphous ternary nitride Y2WN4. We show how computational random structure sampling offers a route to robustly identify chemistries which are hard to crystallize. Experiments prove that the predicted nitride is easily synthesized in amorphous phase with no detectable precipitates. The material exhibits remarkable stability against crystallization at high temperature and as well as excellent oxidation resistance and stability against Cu diffusion. Moreover, Y2WN4 exhibits a sharp onset of optical absorption and an indirect band gap of 2.24 eV. These properties make this material promising for the integration in electronic devices as a high-performance diffusion barrier with adjustable band edges.