Effects of gold based dimers on structural and electronic properties of MoS2
Küçük Resim Yok
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In view of first principles calculations, we investigate the electronic structure redecoration of monolayer MoS2 upon adsorptions of AuAg, AuPt, AuPd, AuCu, and AuAl bimetallic dimers. Geometrical structure, band structures, electronic density of states, charge density differences of dimer adsorbed MoS2 systems are presented and discussed. All the systems studied have non-magnetic ground states. Charge transfers occur from dimer to surface except for AuPt adsorption. Our results indicate that the semiconductor MoS2 maintains its semiconductor character with decreased band gaps upon AuAg, AuCu, and AuAl adsorptions. However, MoS2 shows metallic behaviour by AuPt and AuPd adsorptions, so Pt-d and Pd-d states cross Fermi level yielding metallic character. AuPt adsorbed system has the highest Eads value of 3.15 eV indicating the most stable structure energetically among the dimer adsorbed MoS2 systems considered. (C) 2016 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Molybdenum disulfide (MoS2), AuAg, AuPt, AuPd, AuCu, AuAl dimers, Electronic structurea
Kaynak
Applied Surface Science
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
396
