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Issue 12, 2018
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Electronic and optical properties of hydrogenated group-IV multilayer materials

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Abstract

Hydrogenated group-IV layered materials are semiconducting forms of silicene, germanene and stanene. We systematically studied the evolution of the structural, electronic and optical properties of these 2D materials as a function of the number of layers. We verify that the exfoliation energy increases upon the increase of the atomic number (Si → Sn) of the group-IV material. We show that silicane, independent of the number of layers, is an indirect band gap (ΓM) material. This behavior is different from both germanane and stanane, which are direct band gap (Γ point) semiconductors. The calculated optical spectra show, for all systems, a red shift in the absorption edges and an enhanced absorption of the visible light for the in-plane (α) component upon the increase in the number of layers and, also as a function of the increasing atomic number. Our findings also indicate that: (i) (XH2)m(YH2)n vdW heterostructures will always present a type-I band alignment for X = Si and Y = Ge or Sn, whereas (ii) for X = Ge and Y = Sn, the band alignment can be tuned (type-I ↔ type-II) by the number of layers (m,n).

Graphical abstract: Electronic and optical properties of hydrogenated group-IV multilayer materials

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Publication details

The article was received on 18 Dec 2017, accepted on 15 Feb 2018 and first published on 19 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP08471D
Citation: Phys. Chem. Chem. Phys., 2018,20, 8112-8118
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    Electronic and optical properties of hydrogenated group-IV multilayer materials

    R. B. Pontes, R. R. Mançano, R. da Silva, L. F. Cótica, R. H. Miwa and J. E. Padilha, Phys. Chem. Chem. Phys., 2018, 20, 8112
    DOI: 10.1039/C7CP08471D

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