Dresden 2026 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 20: Poster I

HL 20.7: Poster

Dienstag, 10. März 2026, 18:00–20:00, P1

Study of irradiation-induced deep-level defects in transition metal dichalcogenides MX2 (M = Mo,W; X = S, Se) — •Andrii Bodnar, Łukasz Gelczuk, and Paweł Scharoch — Departament of Semiconductor Materials Engineering, Wroclaw University of Science and Technology, Wybrzeze Wyspianskiego 27, Wroclaw 50-370, Poland

This work presents comprehensive density functional theory (DFT) calculations investigating native point defects in pristine and alpha-particle-irradiated MX₂ materials, where M represents Mo or W and X represents S or Se. The calculations focused on identifying deep-level defects and their charge transition levels, with subsequent experimental validation through deep level transient spectroscopy (DLTS) measurements. The satisfactory agreement between state-of-the-art DFT-calculated defect levels and DLTS experiments confirmed the reliability of the computational methodology and enabled identification of the origins of experimentally observed defect levels.

The validated DFT approach employing the HSE06 hybrid functional, which accurately predicts band gaps and eliminates self-interaction errors present in other approaches, was applied to calculate charge transition levels of defects in bulk MX₂ that are experimentally challenging to measure directly using DLTS. Using DFT-generated data, deep-level defects induced by alpha-particle irradiation in bulk MX₂ were identified and defect evolution under different irradiation doses was tracked.

Keywords: transition metal dichalcogenides; point defects; deep level transient spectroscopy; deep level transient spectroscopy; alpha-particle irradiation