First principles study of electronic and thermoelectric performance of Li intercalated MoSe 2 nanotubes
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Date
2017
Journal Title
Journal ISSN
Volume Title
Publisher
American Institute of Physics Inc.
Abstract
We present a comparative study of pristine and Li intercalated MoSe 2 nanotube of armchair (6, 6) and zigzag (10, 0) chirality within the framework of density functional theory (DFT). Pristine nanotube is found to have band gap which vanishes upon Li intercalation. Additionally, Li intercalation results in reduction of room temperature ZT e for armchair MoSe 2 nanotube and enhancement in ZT e for intercalated zigzag MoSe 2 nanotube as compared to respective pristine nanotubes. Our results suggest that Li intercalation leads to a relatively high Seeback coefficient which may enhance the thermoelectric performance of zigzag MoSe 2 nanotube.
Description
Keywords
DFT, Electronic Properties, Thermoelectric Properties
Citation
Sharma M., Kumar A., Pandey R. et.al. (2017) First principles study of electronic and thermoelectric performance of Li intercalated MoSe 2 nanotubes