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Atomistic modeling of the polarization of nitrogen centers in diamond due to growth surface orientation

Lookup NU author(s): Mohammed Atumi, Professor Jon Goss, Professor Patrick Briddon, Dr Mark Rayson


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Diamond, as a consequence of its superlative intrinsic physical properties, is an attractive material for a wide range of applications. Recent developments have greatly enhanced the quality of gas-phase grown diamonds. It has been observed that some defects are grown into diamond preferentially aligned to specific orientations with respect to growth surface. Of particular note, the nitrogen-vacancy center is polarized in (110)-grown material. Preferential alignment of these defects in diamond may enhance their use in applications such as quantum information and encryption, and in diamond-based magnetometers. The origin of the preferential orientation with respect to the growth surface is not completely understood, and a mechanistic model is highly desirable in order that one might both optimize defect incorporation and better understand the growth of diamond in a wider sense. We present the results of quantum-chemical simulations that provide insight into the preferential alignment of nitrogen-related defects grown into different diamond surface orientations, showing that the sequence of structure surfaces required to produce polarization aligns with their energies.

Publication metadata

Author(s): Atumi MK, Goss JP, Briddon PR, Rayson MJ

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2013

Volume: 88

Issue: 24

Online publication date: 03/12/2013

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.88.245301


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N8 consortium