First principles study of the electronic, optical, elastic and thermoelectric properties of Nb2WNi alloy

• Published in: Molecular physics Vol. 119; no. 12
• Main Authors: Güler, M., Uğur, Ş., Uğur, G., Güler, E.
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 18.06.2021; Taylor & Francis Ltd
• Subjects: Crystal structure; Crystals; Density functional theory; DFT; Elastic properties; electronic; First principles; Mathematical analysis; optical; Optical properties; Photovoltaic cells; Refractivity; Seebeck effect; Solar cells; Structural stability; thermoelectric; Thermoelectric materials; Thermoelectricity; WNi
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2021.1928314

We performed density functional theory (DFT) calculations to explore the electronic, optical, elastic and thermoelectric properties of Nb 2 WNi alloy for the first time by addressing the two different crystal structures (Cu 2 MnAl and Hg 2 CuTi) of the alloy. The calculated elastic constants results prove the mechanical stability for both crystal structures of the alloy. As well, Nb 2 WNi shows ductility for both crystal structures with a dominant metallic character. Nb 2 WNi alloy can be a good reflector, in particular for practical vacuum UV applications. It has also a high refractive index, especially in the IR region. The optical conductivity results support the use of Nb 2 WNi alloy for IR solar cell applications. The computed Seebeck coefficient values suggest the potential of Nb 2 WNi alloy as new thermoelectric material.