Thermoelectric properties of silicon carbide nanowires with nitride dopants and vacancies

Zhuo XuQing-Rong Zheng, and Gang Su*

  • Theoretical Condensed Matter Physics and Computational Materials Physics Laboratory, College of Physical Sciences, Graduate University of Chinese Academy of Sciences, P.O. Box 4588, Beijing 100049, China
  • *gsu@gucas.ac.cn

ABSTRACT

The thermoelectric properties of cubic zinc-blend silicon carbide nanowires (SiCNWs) with nitrogen impurities and vacancies along [111] direction are theoretically studied by means of atomistic simulations. It is found that the thermoelectric figure of merit ZT of SiCNWs can be significantly enhanced by doping N impurities together with making Si vacancies. Aiming at obtaining a large ZT, we study possible energetically stable configurations, and disclose that, when N dopants are located at the center, a small number of Si vacancies at corners are most favored for n-type nanowires, while a large number of Si vacancies spreading into the flat edge sites are most favored for p-type nanowires. For the SiCNW with a diameter of 1.1 nm and a length of 4.6 nm, the ZT value for the n-type is shown capable of reaching 1.78 at 900 K. The conditions to get higher ZT values for longer SiCNWs are also addressed.

  • Received 5 July 2011

DOI:https://doi.org/10.1103/PhysRevB.84.245451

©2011 American Physical Society