Structure determination and electronic structure of Cu3Au0.5N

• Published in: Journal of alloys and compounds Vol. 594; pp. 48 - 51
• Main Authors: Soto, G., Ponce, I., Moreno, M.G., Yubero, F., De la Cruz, W.
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 05.05.2014; Elsevier
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cu3Au; Cu3AuN; Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Exact sciences and technology; Narrow-gap semiconductor; Nitride; Physics; Reactive sputtering; Structure and morphology; thickness; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Thin film structure and morphology; Thin films and multilayers; Narrow-gap semiconductor; Reactive sputtering; Cu3Au; Nitride; Cu3AuN; Cubic lattices; Copper Gold Nitrides Mixed; Hall effect; XRD; Electronic density of states; Thin films; Cu; Au; Narrow band gap semiconductors; AuN; Sputter deposition; Crystal structure
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2014.01.113

This study investigated the formation of a Cu3Au-nitride alloy using both experimental and computational methods. The alloy was produced as thin film by sputtering a Cu3Au target in a nitrogen atmosphere. The films were characterized for structure and composition by spectroscopic and diffraction techniques. The structure was established by Rietveld and ab inito methods. The structure is cubic and of the Fm3m space group, with a composition close to Cu6AuN2. Relative to the Cu3N structure, the Cu atoms occupy the faces, Au the half corners, and N the centers. The compound is a narrow-gap semiconductor with a positive hall coefficient that could be used for infrared detection.