Department Of Physics
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Item 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.Item Topological insulator behavior of WS 2 monolayer with square-octagon ring structure(American Institute of Physics Inc., 2016) Kumar, Ashok; Pandey, Ravindra; Ahluwalia, P. K.; Tankeshwar, K.We report electronic behavior of an allotrope of monolayer WS 2 with a square octagon ring structure, refereed to as (so-WS 2 ) within state-of-the-art density functional theory (DFT) calculations. The WS 2 monolayer shows semi-metallic characteristics with Dirac-cone like features around Cyrillic capital letter GHE. Unlike p-orbital's Dirac-cone in graphene, the Dirac-cone in the so-WS 2 monolayer originates from the d-electrons of the W atom in the lattice. Most interestingly, the spin-orbit interaction associated with d-electrons induce a finite band-gap that results into the metal-semiconductor transition and topological insulator-like behavior in the so-WS 2 monolayer. These characteristics suggest the so-WS 2 monolayer to be a promising candidate for the next-generation electronic and spintronics devices.Item Energetics and Electronic Properties of Pt Wires of Different Topologies on Monolayer MoSe 2(AIP Publishing, 2016) Jamdagni, Pooja; Kumar, Ashok; Thakur, Anil; Pandey, Ravindra; Ahluwalia, P. K.The energetics and electronic properties of different of Pt wires including linear, zigzag and ladder structures on MoSe2 have been investigated in the framework of The predicted order of stability of Pt wire on MoSe2 is found to be: linear > ladder > zigzag. Pt wires induce states near the of MoSe2 that results into metallic characteristics of Pt-wire/MoSe2 assembled system. signifies most of the contribution from Pt atoms near the Fermi energy of assembled wire/MoSe2 system. These findings are expected to be important for the of based on MoSe2 layers for flexible nanoelectronics.Item 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