First-principles study of structural, electronic and magnetic properties of defected (monovacant) hexagonal boron nitride sheet

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full thesis.pdf (1.69 MB)
Date
2021
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Publisher
Department of Physics
Abstract
The first-principles calculations based GGA functionals was implemented to study the structural, electronic and magnetic properties of pure and defected hexagonal boron nitride (h-BN) monolayer sheet using Quantum ESPRESSO (QE) package, 6.5 version. The pure h-BN is found to be non-magnetic insulator with band gap of 4.64 eV. The calculated values of formation energy reveals the structural stability of defected system. The formation energies for B and N vacant system are found to be 16.45 eV and 12.84 eV respectively which predicts that N vacant system is more preferable with lower formation energy. The defect on a system abruptly changes the electronic and magnetic properties of h-BN system. The 6.25 % B-vacancy and 6.25 % N-Vacancy defects are found to be half metallic ferromagnet with total magnetization of 2.74 /cell and magnetic semiconductor with total magnetization 1.00 B /cell respectively. B
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Keywords
Magnetic properties , Structural parameters , Electronic properties
Citation
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https://elibrary.tucl.edu.np/handle/20.500.14540/22165
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Physics