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Types of Semiconductors01:20

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Intrinsic semiconductors are highly pure materials with no impurities. At absolute zero, these semiconductors behave as perfect insulators because all the valence electrons are bound, and the conduction band is empty, disallowing electrical conduction. The Fermi level is a concept used to describe the probability of occupancy of energy levels by electrons at thermal equilibrium. In intrinsic semiconductors, the Fermi level is positioned at the midpoint of the energy gap at absolute zero. When...
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Deep-level impurities hyperdoped diamond: a first-principles calculations.

Xiao Dong1, Tianxing Wang1, Yipeng An1

  • 1School of Physics, Henan Normal University, 453007 Xinxiang, People's Republic of China.

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|December 18, 2020
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Summary
This summary is machine-generated.

Engineered hyperdoped diamond with deep-level elements creates intermediate bands (IBs) for advanced photoelectric devices. Dopant choice and concentration precisely control optical properties and sub-bandgap absorption.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • Diamond's unique properties make it a candidate for advanced electronic and optical applications.
  • Hyperdoping diamond with deep-level elements is explored to engineer its electronic band structure.

Purpose of the Study:

  • To computationally design hyperdoped diamond materials.
  • To investigate the effects of various deep-level dopants on diamond's electronic and optical properties.
  • To identify dopants suitable for photoelectric device applications.

Main Methods:

  • First-principles calculations were employed to model hyperdoped diamond.
  • Formation energies were calculated to determine stable dopant configurations (substitutional vs. interstitial).
  • Dielectric functions were computed to analyze optical absorption properties.

Main Results:

  • Substitutional configurations are more stable for all dopants.
  • Chalcogen dopants (S, Se, Te) form nearly filled intermediate bands (IBs).
  • Transition metal dopants (Co, Au, V, Ni, Cu) form partially filled IBs near the bandgap center.
  • All dopants induce sub-bandgap absorption, with Co, Au, and Cu showing strong absorption at longer wavelengths.
  • Reducing transition metal dopant concentration narrows IBs and reduces absorption.

Conclusions:

  • Hyperdoped diamond with specific dopants can engineer intermediate bands for tailored electronic properties.
  • Dopant type and concentration are critical for modulating sub-bandgap absorption and photoelectric performance.
  • Co, Au, and Cu doped diamond show promise for excellent photoelectric devices due to strong, long-wavelength absorption.