AiiDA goes Down Under - Defect calculations for single-photon emitters

by Dr Marnik Bercx (PSI/LMS)

Wednesday 9 Jul 2025, 10:00 → 11:00 Europe/Zurich

OVGA/200

Single-photon emitters (SPEs) are fundamental components of quantum technologies, enabling the generation of non-classical light with properties such as indivisibility, superposition, and entanglement. Two-dimensional (2D) materials have emerged as a promising platform for solid-state SPEs due to their high photon extraction efficiency. However, the identification and characterization of optimal defect-based emitters remains a significant challenge. In this talk, I will introduce the project I'll be working on the next six months at the University of Queensland. The aim is to develop robust and reproducible computational workflows for studying SPEs using density-functional theory (DFT). I will discuss the DeltaSCF method to investigate excited-state electronic structures and to compute radiative and non-radiative transition rates, quantum efficiencies, and photoluminescence spectra. The workflows will be benchmarked against existing computational studies and available experimental data to ensure reliability and accuracy. Ultimately, the goal is to provide an open-source tool for the community to support defect emitter analysis. As a first application, we plan to conduct a comprehensive study of potential SPEs in the polytypes of boron nitride, with the aim of identifying the origins of experimentally observed blue emitters and predicting new candidates in the near-infrared range.