Theory of the optical spectrum of Na2 on 4He droplets: effects of the zero-point energy of the nearest atoms |
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| Authors: | V. Hizhnyakov I. Tehver G. Benedek |
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| Affiliation: | (1) Institute of Physics, University of Tartu, Riia 142, 51014 Tartu, Estonia;(2) Dipartimento di Scienza dei Materiali, Università degli Studi di Milano-Bicocca, via R. Cozzi 53, 20125 Milano, Italy |
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| Abstract: | We investigate, using first-principles calculations, the electronic structure of substitutional and vacancy defects in a boron nitride monolayer. We found that the incorporation of a substitutional carbon atom induces appreciable modification on the electronic properties, when compared to a non-defective boron nitride sheet. The incorporation of substitutional carbon impurity also induces a significant reduction of the work function. In addition, we found that defects introduce electronic states in the energy-gap region, with strong impact on the optical properties of the material. The calculation results indicate that spin polarization is obtained when substitutional impurities or vacancy defects are introduced in the structure |
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| Keywords: | KeywordHeading" >PACS 71.20.Tx Fullerenes and related materials intercalation compounds 71.15.Mb Density functional theory, local density approximation, gradient and other corrections 73.22.-f Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals |
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