Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2012-02-24
Phys. Rev. B 84, 245451 (2011)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
9 pages, 10 figures
Scientific paper
10.1103/PhysRevB.84.245451
The thermoelectric properties of cubic zincblend 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 locate 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 900K. The conditions to get higher ZT values for longer SiCNWs are also addressed.
Su Gang
Xu Zhuo
Zheng Qing-Rong
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