Theoretical investigation of the bao/si (001)-(2X1) interface
2019
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Advisor: Doç. Dr. Sibel Özcan
Abstract (EN)
Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the structural and electronic behavior of the BaO/Si(001) interface depending on the coverage. Two possible interface geometries were considered: (i) 1/2 ML Sr (Model-1), (ii) 1 ML Sr and 1 ML oxygen (Model-2). The atomic and electronic structure of each layer BaO on Si(001) is investigated. The band gaps turn from direct to indirect band gap after 4 layers BaO on the Model-1 and Model-2.
Author
Dr. Berrin Sultan Eşme
How to Cite
Berrin Sultan Eşme (Master Thesis). Theoretical investigation of the bao/si (001)-(2X1) interface, 2019, Aksaray University.
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