TOPOLOGICAL ANALYSES OF THE ELECTRONIC DENSITY OF H-NbSe2 COMPLEXES
DOI:
https://doi.org/10.17605/OSF.IO/NCS3VKeywords:
Transition metal dichalcogenides, two-dimensional materials, NbSe2, monolayer, topological analyses, binding energiesAbstract
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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References
Alvanh Alem G. Pido. (2022). ENERGY BARRIERS OF N2 ADSORPTION ON SiNR USING NUDGED
ELASTIC BAND METHOD. International Engineering Journal For Research & Development, 7(1), 9.
https://doi.org/10.17605/OSF.IO/F8B2C.
Bartlett, R. J., Lotrich, V. F., & Schweigert, I. V. (2005). Ab initio density functional theory: The best of
both worlds?. The Journal of chemical physics, 123(6), 062205.
Das, S., Robinson, J. A., Dubey, M., Terrones, H., & Terrones, M. (2015). Beyond graphene: progress in
novel two-dimensional materials and van der Waals solids. Annual Review of Materials Research, 45, 1-27.
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., ... & Wentzcovitch, R. M.
(2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of
materials. Journal of physics: Condensed matter, 21(39), 395502.
Koumpouras, K., & Larsson, J. A. (2020). Distinguishing between chemical bonding and physical binding
using electron localization function (ELF). Journal of Physics: Condensed Matter, 32(31), 315502.
Lawlor, S. D. (2018). An Investigation Into Niobium Diselenide: Atomic Defects and 2D
Properties (Doctoral dissertation, The University of Manchester (United Kingdom)).
Manzeli, S., Ovchinnikov, D., Pasquier, D., Yazyev, O. V., & Kis, A. (2017). 2D transition metal
dichalcogenides. Nature Reviews Materials, 2(8), 1-15.
Monkhorst, H. J., & Pack, J. D. (1976). Special points for Brillouin-zone integrations. Physical review
B, 13(12), 5188.
Nguyen, L., Komsa, H. P., Khestanova, E., Kashtiban, R. J., Peters, J. J., Lawlor, S., ... & Haigh, S. J.
(2017). Atomic defects and doping of monolayer NbSe2. ACS nano, 11(3), 2894-2904.
Novoselov, K. S., Andreeva, D. V., Ren, W., & Shan, G. (2019). Graphene and other two-dimensional
materials. Frontiers of Physics, 14(1), 1-4.
Novoselov, K. S., Morozov, S. V., Mohinddin, T. M. G., Ponomarenko, L. A., Elias, D. C., Yang, R., ... &
Geim, A. K. (2007). Electronic properties of graphene. physica status solidi (b), 244(11), 4106-4111.
Pido, A. A. G., & Pagcaliwagan, B. P. (2022). First principles calculations of the electronic properties of O-
and O2-NbSe2 complexes. International Journal of Computing Sciences Research, 6.
Ren, Y., Qiao, Z., & Niu, Q. (2016). Topological phases in two-dimensional materials: a review. Reports
on Progress in Physics, 79(6), 066501.
Tang, W., Chill, S., & Henkelman, G. (1970). Bader charge analysis.
Tozini, D., Forti, M., Gargano, P., Alonso, P. R., & Rubiolo, G. H. (2015). Charge difference calculation in
Fe/Fe3O4 interfaces from DFT results. Procedia Materials Science, 9, 612-618.
Wills, A. E. (2015). What Density Functional Theory could do for Quantum Information (No. SAND2015-
C). Sandia National Lab.(SNL-NM), Albuquerque, NM (United States).
Xi, X., Zhao, L., Wang, Z., Berger, H., Forró, L., Shan, J., & Mak, K. F. (2015). Strongly enhanced charge-
density-wave order in monolayer NbSe 2. Nature nanotechnology, 10(9), 765-769.
Yeoh, K. H., Chew, K. H., Yoon, T. L., Rusi, Chang, Y. H. R., & Ong, D. S. (2020). Metal to
semiconductor transition of two-dimensional NbSe2 through hydrogen adsorption: A first-principles
study. Journal of Applied Physics, 128(10), 105301 [4] Author1 and Author 2, Title of Book, Publisher,
Year.
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