Electronic and mechanical properties of wurtzite type SiC nanowires

• Published in: Physica Status Solidi (b) Vol. 243; no. 5; pp. R37 - R39
• Main Author: Durandurdu, Murat
• Format: Journal Article
• Language: English
• Published: Berlin WILEY-VCH Verlag 01.04.2006; WILEY‐VCH Verlag; Wiley
• Subjects: 68.65.La; 73.20.At; 73.21.Hb; 81.07.Bc; 81.07.Vb; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals; Exact sciences and technology; Physics; Band structure; Surface termination; Energy gap; Confinement; Electronic structure; Semiconductor materials; Size effect; Density functional method; Silicon carbides; Wurtzite structure; Ab initio calculations; Nanowires
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/pssb.200642041

Pure and hydrogen terminated silicon carbide (SiC) nanowires grown along [0001] direction in the wurtzite structure are studied using ab initio density functional theory calculations. The pure wires preserve their crystalline‐like topology with only small relaxations on their surface. Also, the pure wires are semiconducting, but their band gap energy decreases with decreasing diameter due to the presence of surface states. As expected, hydrogen saturation induces a broadening of the band gap energy because of the quantum confinement effect. SiC nanowires are also predicted to be very rigid. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)