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SUMMARY:AiiDA goes Down Under - Defect calculations for single-photon emit
 ters
DTSTART:20250709T080000Z
DTEND:20250709T090000Z
DTSTAMP:20260415T063600Z
UID:indico-event-17056@indico.psi.ch
CONTACT:matthias.krack@psi.ch
DESCRIPTION:Speakers: Marnik Bercx (PSI/LMS)\n\nSingle-photon emitters (SP
 Es) are fundamental components of quantum technologies\, enabling the gene
 ration of non-classical light with properties such as indivisibility\, sup
 erposition\, and entanglement. Two-dimensional (2D) materials have emerged
  as a promising platform for solid-state SPEs due to their high photon ext
 raction efficiency. However\, the identification and characterization of o
 ptimal 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 reproducibl
 e computational workflows for studying SPEs using density-functional theor
 y (DFT). I will discuss the DeltaSCF method to investigate excited-state e
 lectronic structures and to compute radiative and non-radiative transition
  rates\, quantum efficiencies\, and photoluminescence spectra. The workflo
 ws will be benchmarked against existing computational studies and availabl
 e experimental data to ensure reliability and accuracy. Ultimately\, the g
 oal is to provide an open-source tool for the community to support defect 
 emitter analysis. As a first application\, we plan to conduct a comprehens
 ive study of potential SPEs in the polytypes of boron nitride\, with the a
 im of identifying the origins of experimentally observed blue emitters and
  predicting new candidates in the near-infrared range.\n\nhttps://indico.p
 si.ch/event/17056/
LOCATION:OVGA/200
URL:https://indico.psi.ch/event/17056/
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