Work

Native antisite defects in h-BN

Year: 2025

Type: article

Abstract: Hexagonal boron nitride (hBN) is an excellent host for solid-state single phonon emitters. Experimental observed emission ranges from infrared to ultraviolet. The emission centers are generally attributed to either intrinsic or extrinsic point defects embedded into hBN. Nevertheless, the microscopic structure of most of these defect emitters is uncertain. Here, through density-functional theory calculations, we studied the native antisite defects in hBN. We find that the neutral boron antisite might be a nonmagnetic single photon source with zero-phonon-line (ZPL) at 1.58 eV and such a line shape is often observed in experiments. Furthermore, the positively charged nitrogen antisite might be associated with a dim color center recently observed as a blue emitter with ZPL at 2.63 eV. These simple single substitution defects indicate the existence of out-of-plane phonon mode, which significantly affects the optical properties. Our results could provide useful information for the identification of quantum emitters in hBN.

Source: Applied Physics Letters

DOI: 10.1063/5.0248897

Authors: Song Li, Pei Li, Adam Gali

Institutions: Institute for Solid State Physics and Optics, HUN-REN Wigner Research Centre for Physics, Beijing Computational Science Research Center, Tianjin University of Technology, Budapest University of Technology and Economics

Language: English

Topic: Boron and Carbon Nanomaterials Research

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funders: National Natural Science Foundation of China, National Research, Development and Innovation Office

Awards: G2044776484, G2409617960