Dresden 2026 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 24: 2D Materials IV – Emerging materials and properties
HL 24.4: Talk
Wednesday, March 11, 2026, 10:15–10:30, POT/0081
Doping-Induced Modulation of Structural and Electronic Properties in Transition Metal Dichalcogenides — •Cem Sanga1,3, Nadire Nayir1,3, Yusuf Kerem Bostan2, Fahrettin Sarcan2, Diwakar Singh4, and Tanushree Choudhury4 — 1Paul-Drude-Institut für Festkörperelektronik, Leibniz Institut im Forschungsverbund Berlin e.V., Hausvogteiplatz 5-7, 10117 Berlin, Germany — 2Department of Physics, Faculty of Science, Istanbul University, Vezneciler, Istanbul, 34134, Turkey — 3Department of Physics Engineering, Istanbul Technical University, Maslak, Istanbul, 34467, Turkey — 4Department of Metallurgical Engineering and Materials Science, Indian Institute of Technology Bombay, Mumbai, Maharashtra 400076, India
Transition metal dichalcogenides (TMDCs) hold promise for electronic applications, yet their performance is limited by inadequate doping strategies. This density functional theory investigation examines substitutional and interstitial doping in MoS2 and WS2 using chlorine and oxygen dopants. Formation energy calculations reveal chlorine preferentially occupies sulfur vacancy sites in MoS2. Electronic structure analysis demonstrates that strategic doping enables bandgap engineering in TMDC systems.
Keywords: Density functional theory; 2D materials; Transition metal dichalcogenides; Defect engineering; Bandgap engineering