TOPOLOGICAL ANALYSES OF THE ELECTRONIC DENSITY OF H-NbSe2 COMPLEXES

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Published Feb 8, 2022
https://doi.org/10.17605/OSF.IO/NCS3V
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Vol. 7 No. 1 (2022): Volume 7 Issue 1

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Alvanh Alem G. Pido
Department of Physics, Mindanao State University – Main Campus 9700 Marawi City, Philippines

Abstract

               Transition metal dichalcogenides are among the emerging two-dimensional materials nowadays due to their unique and extraordinary properties. Niobium Diselenide (NbSe2) is a transition metal dichalcogenide that has been formed by sandwiching one Nb atom with two Se atoms. In this work, we dope H atoms to 1 x 1 x 1 monolayer NbSe2 and performed topological analyses to find the charge transfer and binding mechanism of the resulting H-NbSe2 complexes. Calculations of the binding energies revealed that the strength of interaction is proportional to H coverages in the system. Further, charge redistributions have been observed in the system. Bader charge analysis reveals that the charge transfer is towards the H atoms with a magnitude of up to 1.13 e. Finally, it was revealed that the strength of interaction between the H and NbSe2 depends on where H bonds directly.

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How to Cite
[1]
Alvanh Alem G. Pido, “TOPOLOGICAL ANALYSES OF THE ELECTRONIC DENSITY OF H-NbSe2 COMPLEXES”, IEJRD - International Multidisciplinary Journal, vol. 7, no. 1, p. 7, Feb. 2022.
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