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First-Principles-Based Method for Electron Localization: Application to Monolayer Hexagonal Boron Nitride.

C E Ekuma1, V Dobrosavljević2, D Gunlycke3

  • 1National Research Council Research Associate at the Naval Research Laboratory, Washington, DC 20375, USA.

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|March 25, 2017
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Summary
This summary is machine-generated.

We developed a new method to study electron localization in disordered materials. Our approach shows that boron vacancies can transform hexagonal boron nitride from an insulator to a metal, potentially enabling conduction at low concentrations.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Electron localization in disordered materials is crucial for understanding material properties.
  • Hexagonal boron nitride (h-BN) is typically a wide-gap insulator.
  • Disorder-induced phase transitions are of significant scientific interest.

Purpose of the Study:

  • To develop and apply a novel computational method for characterizing electron localization in disordered systems.
  • To investigate the impact of defects, specifically boron vacancies, on the electronic properties of monolayer h-BN.
  • To explore the possibility of disorder-driven insulator-to-metal transitions.

Main Methods:

  • Employed a first-principles-based many-body typical medium dynamical cluster approximation combined with density functional theory.
  • Applied the method to monolayer hexagonal boron nitride with varying concentrations of boron vacancies.
  • Analyzed the distribution of the local density of states to distinguish between localized and delocalized electronic states.

Main Results:

  • The developed method successfully characterizes electron localization in disordered structures.
  • Monolayer h-BN with boron vacancies exhibits characteristics of a correlated metal.
  • Conduction is predicted to be achievable at boron vacancy concentrations as low as 1.0%, depending on electron interaction strength.

Conclusions:

  • The presence of boron vacancies can induce an insulator-to-metal transition in h-BN.
  • The computational method provides a powerful tool for studying disorder-driven electronic phase transitions.
  • The findings have implications for designing novel electronic materials beyond h-BN.