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Bandgap modulation and hydrogen storage with Cr-doped BN sheets.
- Source :
-
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics . 9/10/2015, Vol. 29 Issue 22, p-1. 9p. 2 Color Photographs, 1 Chart, 1 Graph. - Publication Year :
- 2015
-
Abstract
- The theoretical calculations indicate that the metal-doped boron nitride (BN) sheets are potential materials to store the hydrogen and tune the bandgap. It is all known that the BN sheet is a nonmagnetic wide-bandgap semiconductor. Using density function theory (DFT), the lattice parameters of Cr-doped BN sheets are optimized, which are still kept on two-dimensional (2D) planar geometry, and the bandgap and storage are studied. The simulation results show that the molecule can be easily absorbed by Cr-doped N in BN sheet. As the adsorption energy was greatly decreasing with the increasing number of Cr-doped N, B had an affinity for adsorption of . With the increase of Cr doping, the bandgap of Cr-doped BN sheet is decreasing. The bandgap decreases from 4.705 eV to 0.08 eV. So Cr-doped BN sheet is a promising material in storing and tuning the bandgap. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 02179792
- Volume :
- 29
- Issue :
- 22
- Database :
- Academic Search Index
- Journal :
- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 109305098
- Full Text :
- https://doi.org/10.1142/S021797921550160X