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Yuan Ping1 Feng Wu1 Ravishankar Sundararaman2 Dario Rocca3

1, University of California Santa Cruz, Santa Cruz, California, United States
2, Rensselaer Polytechnic Institute, Troy, New York, United States
3, Universite de Lorraine, CRM2, UMR, Nancy, , France

Charged defects in 2D materials have emerging applications in quantum technologies such as
quantum emitters and quantum computation. Advancement of these technologies requires rational
design of ideal defect centers, demanding reliable computation methods for quantitatively accurate
prediction of defect properties. We present an accurate, parameter-free and efficient procedure to
evaluate quasiparticle defect states and thermodynamic charge transition levels of defects in 2D
materials. Importantly, we solve critical issues that stem from the strongly anisotropic screening
in 2D materials, that have so far precluded accurate prediction of charge transition levels in these
materials. Using this procedure, we investigate various defects in monolayer hexagonal boron nitride
(h-BN) for their charge transition levels, stable spin states and optical excitations, through which we
select most promising defect candidates for scalable quantum bit and emitter applications[1].
[1] Wu, Feng; Andrew, Galatas; Sundararaman, Ravishankar; Rocca, Dario; Ping, Yuan*,
"First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies", arXiv:1710.00257

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