Migrations of Pentagon-Heptagon Defects in Hexagonal Boron Nitride Monolayer: The First-Principles Study

The first-principles calculations are employed to study the migrations of pentagon-heptagon (57) defects in hexagonal boron nitride monolayer (h-BN). A type of grain boundaries, consisted of 5-7 defects, is constructed on the basis of experimental observations. With the absorption of a pair of atoms, one 5-7 defect in the grain boundary migrates apart by one unit cell and afterward migrates again through the bond rotation. It is also found that the two migrations could be replaced by one single step when the pair of absorbed atoms is located at another specific site in the same heptagon. Energy barriers and reaction paths for the migrations of 5-7 defects in h-BN by the bond rotation are theoretically investigated by the standard nudged elastic band method and the generalized solid-state nudged elastic band method. To elucidate the difference between the bond rotation process of the 5-7 defects with N-N bonds and those with B-B bonds, a couple of typical 21.7 degrees grain boundaries with either N-N or B-B bonds are investigated. It is shown that the energy barrier of the migration of defects with N-N bonds is lower than that with B-B bonds in this type of grain boundaries.