Structural and electronic properties of perfect and defective BN nanoribbons: A DFT study |
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| Affiliation: | 1. Grupo de Física de Superfícies e Materiais – GSUMA, Instituto de Física, Universidade Federal da Bahia, Campus Universitário da Federação, 40210-340 Salvador, BA, Brazil;2. Departamento de Física, Universidade Federalda Paraíba, Caixa Postal 5008, 58051-900 João Pessoa, PB, Brazil;3. Instituto Nacional de Ciência e Tecnologia em Energia e Ambiente – INCT-E&A, Universidade Federal da Bahia, Federação, 40170-280 Salvador, BA, Brazil;1. Kantonsschule Frauenfeld, Ringstrasse 10, CH-8500 Frauenfeld, Switzerland;2. Instituto de Física Interdisciplinar y Sistemas Complejos IFISC (UIB-CSIC), E-07122 Palma de Mallorca, Spain;1. Donbass State Engineering Academy, Kramatorsk 84313, Ukraine;2. Grupo de Materia Condensada UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia-UdeA, Calle 70 No. 52-21, Medellín, Colombia;3. Escuela de Ingeniería de Antioquia-EIA, Medellín, Colombia;4. Centro de Investigación en Ciencias, Instituto de Investigación en Ciencias Básicas y Aplicadas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, CP 62209 Cuernavaca, Morelos, México |
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| Abstract: | This paper deals with structural and electronic properties of a BN nanoribbon with the lateral profile having a zig-zag geometry, either perfect or with different kinds of defects. Calculations were implemented under standard DFT calculation procedures aiming to determine equilibrium structural positions and electronic properties. The considered defects include single and multiple vacancies, anti-sites and substitutional defects with carbon. Besides a discussion about the specific characteristics, structural and electronic, found for each case, the results are compared with previous calculations and experimental results available in the literature for the infinite layer, including possible magnetization resulting from unpaired electronic spins. Formation energies associated with defects of the nanoribbon are also calculated and compared with similar results for the infinite BN monolayer. |
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| Keywords: | BN nanoribbons First-principles calculations Defects |
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