Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer

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Unsal E., Iyikanat F., Sahin H., Senger R.

RSC Advances, cilt.8, sa.70, ss.39976-39982, 2018 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 8 Sayı: 70
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1039/c8ra07824f
  • Dergi Adı: RSC Advances
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.39976-39982
  • Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
  • Dokuz Eylül Üniversitesi Adresli: Hayır

Özet

Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer. Pristine Cu2Si, a metallic monolayer, has a planar hexacoordinate structure. Calculations revealed that the most favorable position of a single H atom on the Cu2Si monolayer is at the top of a Si site. Derivatives of Cu2Si monolayer with various H concentrations were investigated, and by performing phonon calculations, it was found that there are three stable hydrogenated structures. Specific heat of these monolayers was found to increase with the hydrogen concentration at temperatures higher than 100 K. Electronically, the hydrogenated derivatives of Cu2Si monolayer preserve the metallic character.