Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 39, Pages 13588-13593Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp42645e
Keywords
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Funding
- 973 Program'' of China [2007CB607501]
- National Natural Science Foundation [51172167]
- Program for New Century Excellent Talents in University
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Using the nonequilibrium Green's function method and nonequilibrium molecular dynamics simulations, we discuss the possibility of using silicene nanoribbons (SiNRs) as high performance thermoelectric materials. It is found that SiNRs are structurally stable if the edge atoms are passivated by hydrogen, and those with armchair edges usually exhibit much better thermoelectric performance than their zigzag counterparts. The room temperature ZT value of armchair SiNRs shows a width-dependent oscillating decay, while it decreases slowly with increasing ribbon width for the zigzag SiNRs. In addition, there is a strong temperature dependence of the thermoelectric performance of these SiNRs. Our theoretical calculations indicate that by optimizing the doping level and applied temperature, the ZT value of SiNRs could be enhanced to as high as 4.9 which suggests their very appealing thermoelectric applications.
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