First principles study of electronic and thermoelectric performance of Li intercalated MoSe 2 nanotubes

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.