Electronic and optical properties of hydrogenated group-IV multilayer materials

文献情報

出版日 2018-02-19

DOI 10.1039/C7CP08471D

インパクトファクター 3.676

著者

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

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要旨

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).

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Electronic and optical properties of hydrogenated group-IV multilayer materials

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