Electronic and optical properties of hydrogenated group-IV multilayer materials

Literature Information

Publication Date 2018-02-19
DOI 10.1039/C7CP08471D
Impact Factor 3.676
Authors

Renato Borges Pontes, Rosana Rabelo Mançano, Rafael da Silva, Luiz Fernando Cótica, Roberto Hiroki Miwa, José Eduardo Padilha


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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 (Γ–M) 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).

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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