Universal polarization energies for defects in monolayer, surface, and bulk hexagonal boron nitride: A finite-size fragments GW approach

We study defect energy levels in hexagonal boron nitride (h-BN) with varying number of layers using a fragment many-body GW formalism, taking as examples the paradigmatic carbon-dimer and CBVN defects. We show that a single layer can be fragmented in polarizable finite-size areas reproducing faithfully the effect of the dielectric environment, dramatically facilitating the study at the many-body level of point defects in the dilute limit. The evolution of defect energy levels from the monolayer to a n-layer system due to increased screening, labeled polarization energies, follow a simple (Delta P/n + P-infinity) behavior. The coefficients Delta P and P-infinity are found to be close to universal, with opposite signs for holes and electrons, characterizing mainly the host and the position of the defect (surface or bulk), but hardly the defect type. Our results rationalize the evolution of defect energy levels with layer number, allowing to safely extrapolate results obtained for the monolayer to few layers, surface, or bulk h-BN. The present many-body fragment approach further opens the door to studying disordered two-dimensional layers.

Automated summary

Defect energy levels in hexagonal boron nitride with varying number of layers were studied using a fragment many-body GW formalism. It was found that a single layer can be fragmented to faithfully reproduce the effect of the dielectric environment. The evolution of defect energy levels from monolayer to multilayer systems follows a simple pattern, allowing safe extrapolation of results to few layers, surface, or bulk h-BN.