Thermoelectric properties of armchair and zigzag silicene nanoribbons

• Published in: Physical chemistry chemical physics : PCCP Vol. 14; no. 39; pp. 13588 - 13593
• Main Authors: Pan, L, Liu, H. J, Tan, X. J, Lv, H. Y, Shi, J, Tang, X. F, Zheng, G
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 21.10.2012
• Subjects: Chairs; Chemistry; Doping; Exact sciences and technology; General and physical chemistry; Molecular dynamics; Nanocomposites; Nanomaterials; Nanostructure; Ribbons; Thermoelectricity; Temperature dependence; Hydrogen; Doping; Molecular dynamics method; Nanotape; Calculation; Green function; Room temperature; Thermoelectric properties
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c2cp42645e

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. 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.