First-principles study of preferential alignment of Si-related defects on (110) diamond

Date

2023-12

Type

Article

Journal title

Faculty of Education Tripoli, University of Tripoli

Issue

Vol. 1 No. 18

Author(s)

M. K. Atumi

Pages

251 - 265

Abstract

Preferential orientation of defects in synthetic diamond with respect to the growth surface is very important to understand the mechanism of the defect incorporation. It has been observed that some defects in diamond are preferentially aligned to speci c orientations with respect to growth surface. experiments have been shown that the silicon with two vacancy decorated by hydrogen atom (Si-2V:H) centre in diamond exhibits polarisation with two [111]-orientations pointed-out of growth (110)-surface and it grows in as units. In this work quantum mechanical theory has been used to investigate the preferential alignment of silicon-related defects on (110) diamond surface. The calculations show that thermodynamic equilibrium alone cannot explain the polarisation of silicon-related defects.

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