Dresden 2014 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 49: Energy materials: Thermoelectrics
HL 49.1: Vortrag
Dienstag, 1. April 2014, 14:00–14:15, POT 051
Silicene: A Promising Thermoelectric Material — •Xiaoliang Zhang1 and Ming Hu1,2 — 1Institute of Mineral Engineering, Division of Materials Science and Engineering, Faculty of Georesources and Materials Engineering, RWTH Aachen University, 52064 Aachen, Germany — 2Aachen Institute for Advanced Study in Computational Engineering Science (AICES), RWTH Aachen University, 52062 Aachen, Germany
Thermoelectric materials can directly convert waste heat to electricity for improving the efficiency of energy utilization. Silicene, the silicon-based counterpart of graphene, has shown its great potential for thermoelectric applications. First of all, from electronic structure point of view ab initio calculations suggest that silicene is equivalent to graphene, i.e., the electrical conductivity of silicene is as high as that of graphene. Second, in contrast to graphene, silicene has a buckled atomic structure, leading to non-zero energy gap and enhanced Seebeck coefficient. Third, by conducting molecular dynamics simulations, we confirm that the thermal conductivity of silicene is extremely low, suggesting silicene as a potential candidate of high efficiency thermoelectric materials. Moreover, our molecular dynamics simulation results suggest that the thermal conductivity of silicene can be further reduced by hydrogenation and oxidation implying enhanced thermoelectric performance. Compared with pristine silicene, the hydrogenated and oxidized silicene structures are more stable and thus can be used for energy conversion at high temperatures.