Bulletin of the American Physical Society
Fall 2023 Joint Meeting of the Texas Section of the APS, Texas Section of the AAPT & Zone 13 of the SPS
Thursday–Saturday, October 12–14, 2023; Angelo State University, San Angelo, Texas
Session J01: Poster Session
5:30 PM,
Friday, October 13, 2023
Angelo State University
Room: MCS 100
Abstract: J01.00006 : Rational Design of Point Defects With Small Electron-Phonon Coupling in 2D Materials
Presenter:
Fatimah Habis
(University of North Texas)
Authors:
Fatimah Habis
(University of North Texas)
Yuanxi Wang
(University of North Texas)
Photon-indistinguishability is a key factor that determines the suitability of defect systems as SPEs, which is often quantified by small Huang-Rhys (HR) factors. Not only is the computation of HR factors challenging, but once computed, they are frequently employed merely as a score without any attempts to establish a meaningful connection between HR factors and the physical defect system.
We propose that small HR factors are linked to the preservation of bonding character between the initial (occupied) and final (unoccupied) states involved in a specific transition. Establishing this association would enable the development of a rational design principle for defects that target small HR factors. We demonstrate this principle for realistic SPEs candidates in hBN defect systems. HR factors are first calculated through first-principles employing the one-dimensional configuration coordinate diagram (1DCCD) approximation, then compared with full calculations involving phonon spectra, where we carefully extrapolate spectral functions towards the dilute defect limit. Calculated HR factors are then related to the degree of bonding-character similarity between excited and ground states.
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