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Bimetallic two dimensional PtAg coverage on h BN substrate First principles calculations       
Yazarlar (3)
Fatih Ersan
Adnan Menderes Üniversitesi, Türkiye
Prof. Dr. Gökhan GÖKOĞLU Prof. Dr. Gökhan GÖKOĞLU
Karabük Üniversitesi, Türkiye
Ethem Aktürk
Adnan Menderes Üniversitesi, Türkiye
Devamını Göster
Özet
This paper presents a study on the coverage of PtAg layer on h-BN 2D system using plane-wave pseudopotential method within density functional theory. There emerge interesting electronic and magnetic properties by the coverage of PtAg on h-BN. FM (ferromagnetic) and AFM (antiferromagnetic) states are considered for PtAg. As the most stable configuration, Pt atom is bound to the top site of N and Ag is adsorbed to hollow site in the (2 × 2) coverage with a binding energy about -1.013 eV. While bare h-BN is nonmagnetic semiconductor with a band gap of 4.58 eV, the band gap becomes 0.18 eV with an AFM semiconductor ground state upon coverage of PtAg adlayer. The electronic structure calculations reveal that the electronic band gap of the composite system is controlled by d-states of Pt atom. The material can have possible applications in spintronics and in catalysis with decreased and engineered band gap. © 2014 Elsevier B.V.
Anahtar Kelimeler
Atomic scale structure | Computer simulation | h-BN | Nanostructured material
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı APPLIED SURFACE SCIENCE
Dergi ISSN 0169-4332 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q1
Makale Dili İngilizce
Basım Tarihi 06-2014
Cilt No 303
Sayı 1
Sayfalar 306 / 311
Doi Numarası 10.1016/j.apsusc.2014.02.171
Makale Linki http://linkinghub.elsevier.com/retrieve/pii/S0169433214004863