Atomic Defects and Doping of Monolayer NbSe2.

TLDR: It is revealed that adventitious impurities of C, N, and O can substitute into the NbSe2 lattice stabilizing Se divacancies, and Se monovacancies are the most frequently observed defects, consistent with DFT calculations of their formation energy.

Abstract: We have investigated the structure of atomic defects within monolayer NbSe2 encapsulated in graphene by combining atomic resolution transmission electron microscope imaging, density functional theory (DFT) calculations, and strain mapping using geometric phase analysis. We demonstrate the presence of stable Nb and Se monovacancies in monolayer material and reveal that Se monovacancies are the most frequently observed defects, consistent with DFT calculations of their formation energy. We reveal that adventitious impurities of C, N, and O can substitute into the NbSe2 lattice stabilizing Se divacancies. We further observe evidence of Pt substitution into both Se and Nb vacancy sites. This knowledge of the character and relative frequency of different atomic defects provides the potential to better understand and control the unusual electronic and magnetic properties of this exciting two-dimensional material.