ADAQ-SYM: Automated Symmetry Analysis of Defect Orbitals

TL;DR

ADAQ-SYM is a software tool that automates the symmetry analysis of defect orbitals from DFT simulations, aiding the understanding of optical properties in quantum defect systems.

Contribution

The paper introduces ADAQ-SYM, a novel software for automated symmetry analysis of defect orbitals, enhancing the interpretation of quantum defect behaviors.

Findings

Explains polarization differences in divacancies in 4H-SiC.

Identifies allowed optical transitions based on symmetry.

Demonstrates effectiveness on diamond and SiC defects.

Abstract

Quantum technologies like single photon emitters and qubits can be enabled by point defects in semiconductors, with the NV-center in diamond being the most prominent example. There are many different semiconductors, each potentially hosting interesting defects. The symmetry properties of the point defect orbitals can yield useful information about the behavior of the system, such as the interaction with polarized light. We have developed a tool to perform symmetry analysis of point defect orbitals obtained by plane-wave density functional theory simulations. The software tool, named ADAQ-SYM, calculates the characters for each orbital, finds the irreducible representations, and uses selection rules to find which optical transitions are allowed. The capabilities of ADAQ-SYM are demonstrated on several defects in diamond and 4H-SiC. The symmetry analysis explains the different zero phonon line (ZPL) polarization of the hk and kh divacancies in 4H-SiC.