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Metallic Solids02:37

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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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A first-principles study of the SnO2 monolayer with hexagonal structure.

Wen-Zhi Xiao1, Gang Xiao1, Ling-Ling Wang2

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The Journal of Chemical Physics
|November 10, 2016
PubMed
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We report the structural, electronic, magnetic, and elastic properties of a two-dimensional (2D) honeycomb stannic oxide (SnO2) monolayer. This stable 2D SnO2 material is a wide-bandgap semiconductor with potential applications in nanoelectronics.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Two-dimensional (2D) materials offer unique electronic and mechanical properties.
  • Honeycomb stannic oxide (SnO2) presents a novel 2D structure with potential technological applications.

Purpose of the Study:

  • To investigate the structural, electronic, magnetic, and elastic properties of a 2D honeycomb SnO2 monolayer.
  • To explore the stability and potential applications of this novel 2D material.

Main Methods:

  • Comprehensive first-principles calculations were employed.
  • Density functional theory (DFT) using generalized gradient approximation (GGA) and hybrid functional (HSE) methods were utilized.
  • Relaxed ion model was used for elastic constant calculations.

Main Results:

  • The 2D honeycomb SnO2 (T-SnO2) monolayer exhibits dynamical and thermal stability up to 500 K.
  • It is a nonmagnetic, wide-bandgap semiconductor (2.55/4.13 eV) that becomes magnetic with Sn vacancies.
  • The T-SnO2 monolayer is softer than MoS2, and its bandgap is tunable with strain, exhibiting a transition to direct bandgap below -8% biaxial strain.
  • The Zr(0001) surface is identified as suitable for its growth and stabilization.

Conclusions:

  • The stable, free-standing T-SnO2 monolayer possesses unique electronic and mechanical properties.
  • Its tunable bandgap and stability suggest promising applications in nanoelectronics.
  • Further experimental and theoretical exploration is encouraged.