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Adsorption of water on C sites vacancy defected graphene/h-BN: First-principles study

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Abstract

Heterostructures (HS), vacancy defects in HS, and molecular adsorption on defected HS of 2D materials are fervently inspected for a profusion of applications because of their aptness to form stacked layers that confer approach to an amalgamation of favorable electronic and magnetic properties. In this context, graphene (Gr), hexagonal boron nitride (h-BN), HS of graphene/h-BN (Gr/h-BN), and molecular adsorption on Gr/h-BN offer promising prospects for electronic, spintonic, and optoelectronic devices. In this study, we investigated the structural, electronic, and magnetic properties of C sites vacancy defects in Gr/h-BN HS and adsorption of water molecule on defected Gr/h-BN HS materials by using first-principles calculations based on spin-polarized density functional theory method within van der Waals (vdW) corrections DFT-D2 approach. We found that these considered materials are stable 2D vdW HS. Based on band structure calculations, they are semimetallic, and on density of states and partial density of states analysis, they are magnetic materials. The magnetic moment developed in these defected systems is due to the unpaired up-spin and down-spin states in the orbitals of atoms present in the materials created by the vacancy defects.

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All the data to reproduce the figures and tables of this paper will be provided by the corresponding author on request to do so.

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We used Quantum software to produce all the data in this paper and the code is freely available as an open source code.

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Funding

The authors acknowledge the financial support from UGC Nepal grants Ph. D. 075/76-S & T-09, TWAS research grants RG 20–316, and network project NT-14 of ICTP/OEA.

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Authors and Affiliations

  1. Amrit Campus, Institute of Science and Technology, Tribhuvan University, Kathmandu, Nepal

    Hari Krishna Neupane

  2. Central Department of Physics, Institute of Science and Technology, Tribhuvan University, Kathmandu, Nepal

    Hari Krishna Neupane & Narayan Prasad Adhikari

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  1. Hari Krishna Neupane
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  2. Narayan Prasad Adhikari
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HKN carried out all the calculations whereas NPA conceived the idea and both the authors analyzed the results and read the manuscript.

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Correspondence to Narayan Prasad Adhikari.

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Neupane, H.K., Adhikari, N.P. Adsorption of water on C sites vacancy defected graphene/h-BN: First-principles study. J Mol Model 28, 107 (2022). https://doi.org/10.1007/s00894-022-05101-2

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