Functionalisation of hexagonal boron phosphide (h-BP) monolayer via atomic adsorption
Küçük Resim Yok
Tarih
2020
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, we investigate the adsorption properties of Fe, Co, Ni, Cu, Zn, In, Tl, Ar atoms on hexagonal boron phosphide monolayer (h-BP) using density functional theory within both GGA and LDA functionals. Bare h-BP is a direct gap semiconductor with planar structure. The adsorption of the atoms on h-BP exhibits a large variety of electronic properties like semiconducting, metallic, and half-metallic states. Fe- and Ni-adsorbed h-BPs show semiconducting character with decreased band gaps. Ni atom is strongly adsorbed on the surface giving largest adsorption energy observed in this work. Fe-adsorbed system is a semiconducting ferromagnet with 1.95 magnetic moment. Co adsorption results in a half-metallic behaviour with 1.00 net magnetic moment and a perfect spin polarisation at Fermi level. Cu, In, and Tl adsorbed h-BP systems show metallic character. The results obtained show that h-BP surface can be functionalised via adsorption of related single atoms and can be suitable for various applications in optoelectronics and spintronics.
Açıklama
Anahtar Kelimeler
Two dimensional materials, boron phosphide monolayer, atomic adsorption, density functional theory, electronic structure
Kaynak
Philosophical Magazine Letters
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
100
Sayı
3
