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In this work, the interfacial structures and electronic properties of diamond and cubic boron nitride heterostructures are investigated using first principles calculation. It is found that the n-type (p-type) surface doping appears at the heterostructures with interface Csingle bondN (C—B) bonds, which is attributed to the interface charge transfer. The doping feature of heterostructures is determined by the interface bonds, and it is not related to the surface functionalization and crystal orientation. The areal electron (hole) density values are 6.57 × 1013 — 1.57 × 1014 cm−2 (2.24 × 1014 — 3.72 × 1014 cm−2). This work is helpful for promoting diamond applied in electronic and opto-electronic devices.

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• In Copyright
  

Keyword: Diamond, First-principles calculation

Date published: 2022-12-07

Publisher: Elsevier BV

Journal:

• COMPUTATIONAL MATERIALS SCIENCE (ISSN: 18790801) vol. 218 p. 111947-111947

Funding:

Manuscript type: Author's version (Submitted manuscript)

MDR DOI: https://doi.org/10.48505/nims.4278

First published URL: https://doi.org/10.1016/j.commatsci.2022.111947

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Updated at: 2024-01-05 22:14:02 +0900

Published on MDR: 2023-12-06 13:30:45 +0900