Department Of Physics

Search Results

Now showing 1 - 2 of 2

First principles study of electronic and thermoelectric performance of Li intercalated MoSe 2 nanotubes
(American Institute of Physics Inc., 2017) Sharma, Munish; Kumar, Ashok; Pandey, Rabindra; Ahluwalia, P. K.
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.
Interactions of Gas Molecules with Monolayer MoSe 2 : A First Principle Study
(AIP Publishing, 2016) Sharma, Munish; Jamdagni, Pooja; Kumar, Ashok; Ahluwalia, P. K.
We present a first principle study of interaction of toxic gas molecules (NO, NO2 and SO2) with MoSe2. The predicted order of sensitivity of gas molecule is NO2 > SO2 > NO. strongly influence the electronic behaviour of MoSe2 by inducing in the vicinity of Fermi energy. NO and SO2 is found to induce p-type effect while to metallic transitions occur on NO2 Our findings may guide the experimentalist for sensor based on MoSe2