Investigations of Vacancy Structures Related to Their Growth in h-BN Sheet

Abstract

The atomic, electronic, and magnetic properties of vacancy structures with triangular shape related to their growth in single hexagonal boron nitride (h-BN) sheet are investigated using density functional theory calculations. We find that the optimized structures of triangular vacancies depend on the vacancy sizes with N-terminated zigzag edge. Then, vacancy structures obtained during the vacancy evolution in h-BN sheet are considered by removing a boron-nitrogen pair (BN pair) from edges of triangular vacancies. The magnetic properties of those vacancy structures are investigated by local density of states and spin densities. It is found that the stability of the optimized structures with a BN missing pair depends on the BN-pair missing position: the most stable structure is a BN-pair missing structure at the edge face region with the smallest magnetic moment.

Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites

“…Fig. 1 shows the optimized bilayer structures and the respective bond lengths between N-N, B-B and B-N or N-B are 2.50A ˚ , 2.50A ˚ and 1.45A ˚ in the pristine syestem, consistent with the previous studies [57]. The optimized interlayer distance between the two BN sheets is found to be ∼3.34A ˚ which is in good agreement with the previous findings [35,[58][59][60][61][62][63].…”

Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

“…The interlayer distance for all systems after optimization is 3.34 Å. The structural parameters are in agreement with the previously reported results [26,[38][39][40][41]. To further check the thermodynamic stability of the system, we calculated the adhesion energy from Equation (1), also presented in Figure 2A,B.…”

Quantitative insights into the growth mechanisms of nanopores in hexagonal boron nitride

“…In the case of hexagonal boron nitride (h-BN), ab initio calculations have shown that the displacement energy of an atom (E D ) is element specific and very sensitive to its local atomic environment. They allowed explaining some features of the growth mechanisms of nanopores, such as the formation of boron monovacancies in pristine area, the growth of nanopores via the preferential ejection of edge atoms and the continuous reconstruction of triangular holes observed at room temperature [6,14,[18][19][20][21]. Nevertheless, the structure dependency of E D in h-BN makes the interpretation of HRTEM measurements complicated because the strong variations of E D that occur during the growth processes are all integrated in these global measurements.…”