Browsing by Author "Özcan, Sibel"

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Bao/si(001)-(2X1) arayüzeyinin teorik olarak incelenmesi

Eşme, Berrin Sulatn (Aksaray Üniversitesi Fen Bilimleri Enstitüsü, 2019)

Bu çalışmada, BaO/Si(001) ara yüzeyinin kaplamaya bağlı olarak yapısal ve elektronik özellikleri yoğunluk fonksiyoneli teorisine dayanan ab initio yöntemlerle hesaplandı. İki olası ara yüzey geometrisi düşünüldü: (i) ½ ML ...
Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc2CXT, X = O, F, OH; T = C, S, N

Biel, B.; Özcan, Sibel (Royal Society of Chemistry, 2023)

The already intriguing electronic and optical properties of the MXene Sc2C family can be further tuned through a wide range of possible functionalizations. Here, by means of density functional theory, we show that the 36 ...
Point-like vacancies in two-dimensional transition metal dichalcogenides

Özcan, Sibel; Gallardo, Aurelio; Biel, Blanca (Institute of Physics, 2024)

his study explores the realm of two-dimensional transition metal dichalcogenides (TMDs), examining some of the most prevalent defects. Employing density functional theory, we scrutinize three common defect types across ...