Carbon and vacancy centers in hexagonal boron nitride

Abstract

Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of formation of defects in hexagonal boron nitride based on vacancies and substitutional atoms. Through in-depth analysis of the defect-induced band structure and formation energy in varying growth conditions, we uncovered a dominant role of interdefect electron paring in stabilization of defect complexes. The electron reorganization modifies the exchange component of the electronic interactions which dominates over direct Coulomb repulsion or structural relaxation effects making the combination of acceptor- and donor-type defect centers energetically favorable. Based on an analysis of a large number of defect complexes we develop a simple picture of the inheritance of electronic properties when individual defects are combined together to form more complex centers.

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• A first-principles calculation of electron-phonon interactions for the ${\text{C}}_2{\text{C}}_{\text{N}}$ and ${\text{V}}_{\text{N}}{\text{N}}_{\text{B}}$ defects in hexagonal boron nitride
• Photonics in Flatland: Challenges and Opportunities for Nanophotonics with 2D Semiconductors
• Carbon-based single photon emitters in hexagonal boron nitride with triplet ground state
• Studies of two-dimensional material resistive random-access memory by kinetic Monte Carlo simulations
• Current-induced brightening of vacancy-related emitters in hexagonal boron nitride
• Electrically modulated light-emitting diodes driven by resonant and antiresonant tunneling between Cr${}_2$Ge${}_2$Te${}_6$ electrodes
• Surface defects in carbon-doped hexagonal boron nitride for negative-contrast direct laser writing