Computationally-guided discovery and synthesis of the amorphous nitride Y2WN4

TL;DR

This study combines computational and experimental methods to discover and synthesize a new amorphous nitride, Y2WN4, which shows promising properties for electronic device applications, including stability, oxidation resistance, and suitable optical characteristics.

Contribution

The paper introduces a novel approach integrating theory and experiment to discover and synthesize amorphous Y2WN4, demonstrating its potential for technological applications.

Findings

Successfully synthesized amorphous Y2WN4 with no detectable precipitates

Y2WN4 exhibits high stability against crystallization and oxidation

Displays a 2.24 eV indirect band gap suitable for electronic devices

Abstract

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.