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MP: Fachverband Theoretische und Mathematische Grundlagen der Physik
MP 5: Theoretical Aspects of Condensed Matter I
MP 5.1: Talk
Monday, March 18, 2024, 16:00–16:20, HL 102
First-principles study of armchair SiS nanoribbons with F and Cl functionalization — •Rachana Yogi1, Alok Shukla1, and Neeraj K. Jaiswal2 — 1Department of Physics,Indian Institute of Technology Bombay, Powai, Mumbai 400076 India — 22D Materials Research Laboratory, Discipline of Physics, Indian Institute of Information Technology Design & Manufacturing, Jabalpur, 482005, India.
Fluorine (F) and Chlorine (Cl) are amongst the toxic gases which are highly reactive and hazardous to the environment. Therefore, to comprehend the quantum of lethality they pose, it is crucial to identify and quantify their concentration in substances. Accordingly, in the present research, the first-principles calculations based on density functional theory have been employed to reveal the structural stability, electronic and transport properties of armchair SiS nanoribbons (ASiSNR), functionalized with Cl, F and H. Our observations based on binding energy analysis suggest that all the considered structures are thermodynamically stable. It is also observed that the semiconducting behavior persists on passivation of Cl and F. However, the stability of the structure has enhanced compared to their bare and pristinecounterparts. our investigation on the transport properties of considered structures using the two-probe model revealed that the obtained current-voltage (I-V) characteristics have of current as a function of bias voltage. From these results, it is certain that the upcoming epochs of nano-electronic devices may use ASiSNR as a potential material for nano-electronics and chemical sensors.
Keywords: SiS; nanoribbon; sensing; electronic structure; I-V characteristics