First-Principles Studies of Photoluminescence of Defects in Semiconductors
ORAL
Abstract
Optically active points defects in semiconductors offer unique opportunities for quantum technology applications, and accurate predictions of their opto-electronic properties may help design efficient systems for, e.g. quantum emitters. Here we present a general strategy to compute photoluminescence (PL) spectra of point defects from first principles, as well as results for several systems, including the negatively charged nitrogen-vacancy center in diamond, the neutral divacancy in silicon carbide and the carbon-dimer substituent in hexagonal boron nitride. Using the Franck-Condon principle, we computed zero-phonon lines, phonon sidebands and Huang-Rhys factors and we performed a detailed analysis of the electron-phonon coupling of optical transitions. We discuss the results obtained using different methods to compute excited state properties, including constrained density functional theory (CDFT) and time-dependent density functional theory (TDDFT).
*This work was supported by the Midwest Integrated Center for Computational Materials (MICCoM) as part of the Computational Materials Science Program funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (DOE-BES).
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Presenters
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Yu Jin
- Department of Chemistry, University of Chicago