Modification of the band offset in boronitrene

Article

关键词: HEXAGONAL BORON-NITRIDE;    SEMICONDUCTOR INTERFACES;    THIN;    DIPOLE;    GAAS/ALAS;   

DOI  :  10.1103/PhysRevB.84.155308

来源: SCIE

【 摘 要 】

Using density functional methods within the generalized gradient approximation implemented in the QUANTUM ESPRESSO codes, we modify the band offset in a single layer of boronitrene by substituting a double line of carbon atoms. This effectively introduces a line of dipoles at the interface. We considered various junctions of this system within the zigzag and armchair orientations. Our results show that the zigzag-short structure is energetically most stable, with a formation energy of 0.502 eV and with a band offset of 1.51 eV. The zigzag-long structure has a band offset of 1.99 eV. The armchair structures are nonpolar, while the zigzag-single structures show a charge accumulation for the C-substituted B and charge depletion for the C-substituted N at the junction. Consequently there is no shifting of the bands.

【 授权许可】

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