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HL: Fachverband Halbleiterphysik

HL 74: Poster IIIA

HL 74.15: Poster

Donnerstag, 19. März 2020, 15:00–17:30, P2/2OG

Computational Design of Quantum Defects in Low-Dimensional Semiconductors — •Fabian Bertoldo and Kristian Thygesen — Technical University of Denmark, Kgs. Lyngby, Denmark

2D materials are known to host intriguing electronic properties and thus offer a fascinating platform for quantum photonics. In particular, 2D materials have been shown to host single-photon emitters (SPE). It is therefore vital to investigate the influence of defects within different host materials which are much easier to create and control in monolayers compared to bulk systems. Based on the computational 2D materials database (C2DB) [1] we first perform a computational screening for intrinsic point defects of stable theoretically predicted and experimentally known low-dimensional semiconductors. We will present a tool within the atomic simulation environment (ASE) [2] to automatically identify intrinsic point defects for given structures and calculate their respective formation energies as well as their charge transition energies.

[1] The Computational 2D Materials Database: High-throughput modeling and discovery of atomically thin crystals, S. Haastrup et al. 2D Materials 5, 042002 (2018)

[2] The atomic simulation environment - a Python library for working with atoms, A. Larsen et al. Journal of Physics: Condensed Matter, 29(27): 273002, 2017