Grain Boundaries in Chemical Vapor Deposited Atomically Thin Hexagonal Boron Nitride

Large-area two-dimensional (2D) materials for technical applications can now be produced by chemical vapor deposition (CVD). Unfortunately, grain boundaries (GBs) are ubiquitously introduced as a result of the coalescence of grains with different crystallographic orientations. It is well known that the properties of materials largely depend on GB structures. Here, we carried out a systematic study on the GB structures in CVD-grown polycrystalline h-BN monolayer films by transmission electron microscope. Interestingly, most of these GBs are revealed to be formed via overlapping between neighboring grains, which are distinct from the covalently bonded GBs as commonly observed in other 2D materials. Further density functional theory (DFT) calculations show that the hydrogen plays an essential role in overlapping GB formation. This work provides an in-depth understanding of the microstructures and formation mechanisms of GBs in CVD-grown h-BN films, which should be informative in guiding the precisely controlled synthesis of large area single crystalline h-BN and other 2D materials.