Journal
PHYSICAL REVIEW B
Volume 84, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.245451
Keywords
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Funding
- MOST
- NSFC [90922033, 10934008, 10974253]
- CAS
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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.
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