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The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
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Understanding the Strength of the Selenium-Graphene Interfaces for Energy Storage Systems.

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Density functional theory reveals selenium-graphene interfaces for energy storage. Bonding and electron exchange vary between amorphous and crystalline selenium, impacting electrode performance.

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Area of Science:

  • Materials Science
  • Energy Storage
  • Computational Chemistry

Background:

  • Graphene is a promising material for energy storage applications.
  • Understanding interfacial properties is crucial for optimizing electrode performance.

Purpose of the Study:

  • To analyze interfacial strength and bonding mechanisms between selenium (Se) and graphene (Gr).
  • To compare Se/graphene interfaces with amorphous silicon/graphene and crystalline Se/aluminum interfaces.
  • To investigate the influence of interfacial properties on electrode performance.

Main Methods:

  • First-principles density functional theory (DFT) calculations.
  • Analysis of interfacial strength, bonding mechanisms, potential energy step, and charge transfer.
  • Comparative studies of crystalline and amorphous selenium with graphene and aluminum.

Main Results:

  • Monoclinic Se/graphene and amorphous Si/graphene exhibit similar interface strengths (0.43 J m⁻² and 0.41 J m⁻², respectively), primarily bonded by van der Waals forces.
  • Amorphous Si/graphene shows higher interfacial electron exchange compared to Se/graphene.
  • Crystalline Se on an aluminum current collector demonstrates stronger adhesion (0.99 J m⁻²).
  • Amorphous Se/graphene has comparable interface strength (0.34 J m⁻²) with distinct electron exchange characteristics compared to monoclinic Se.
  • Both monoclinic and amorphous Se/graphene interfaces activate graphene via divergent surface charge doping.

Conclusions:

  • Interfacial physicochemical attributes of Se/graphene systems are complex and differ significantly from their isolated counterparts.
  • The distinct electronic characteristics and bonding mechanisms influence graphene activation and electrode performance.
  • Findings provide insights into the design of advanced energy storage devices utilizing selenium and graphene.