Water Adsorption on Pristine and Vacancy Defected h-BN Monolayer: First-principles Study
DOI:
https://doi.org/10.3126/jist.v30i1.68879Keywords:
DFT, monolayer, orbitals, spin states, supercellAbstract
The adsorption of liquid or gas molecules on pristine or structurally defective systems exhibits unique properties. They have budding uses in the field of device applications. So, in this work, we have studied the structural, electronic, and magnetic properties of water adsorbed h-BN (w-hBN), and water adsorption on: 1B atom vacancy defect in h-BN (w-1B-hBN), 1N atom vacancy defect in h-BN (w-1N-hBN), nearest neighbours of 1B &1N atoms vacancies defect in h-BN (w-nBN-hBN), and alternate zone of 1B &1N atoms vacancies defect in h-BN (w-aBN-hBN), monolayer supercell structures using density functional theory (DFT) method by employing Quantum ESPRESSO computational tool. For the structural properties, we have estimated the bond length between B & N atoms, and ground state energy of materials. They are found to be compact form of stable two-dimensional materials. Material’s compactness is increased by decreasing number of vacancy defects 8in the material. Electronic properties of considered materials are studied by the analysis of their band structure and density of states (DOS) calculations. It is found that w-1B-hBN is a p-type semiconductor, and w-hBN, w-1B-hBN, w-1N-hBN, w-nBN-hBN, w-aBN-hBN are n-type semiconductors. Magnetic properties of considered materials are examined from their DOS and partial density of states (PDOS) plots, it is found that w-hBN is non-magnetic material, and w-1B-hBN, w-1N-hBN, w-nBN-hBN & w-aBN-hBN are magnetic materials. Magnetic properties are generated due to the arrangement of unpaired up or down spin states of electrons in the individual orbitals of atoms present in the materials.
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