研究目的
Investigating the structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN) using density functional theory calculations.
研究成果
The study concludes that VB is more stable than VN in monovacancies, and VBN is the most stable divacancy defect in h-BN, supporting the dangling-bond-counting model. The electronic structure calculations show that monovacancies introduce new states near the Fermi level, while divacancies introduce two new localized-states, significantly affecting the electronic properties of h-BN.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The chemical potential approaches of boron and nitrogen may lead to diverged formation energies compared to previous studies.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations were performed using the PHASE code with ultrasoft pseudopotential and the generalized gradient approximation (GGA) as an exchange-correlation functional. A cutoff energy of 25 Ry was set. A supercell consisting of 72 atoms (6x6x1 times enlargement from the two-atoms unit cell) with a vacuum of 16 ? in the z-direction was used to remove interlayer interactions. All atoms were relaxed until the atomic force was less than
2：0x10^-3 eV/?. Sample Selection and Data Sources:
Five configurations of vacancies in monolayer h-BN were modeled: two monovacancies (VB and VN) and three divacancies (VBB, VNN, and VBN).
3：List of Experimental Equipment and Materials:
The PHASE code was used for DFT calculations.
4：Experimental Procedures and Operational Workflow:
Lattice parameters were optimized by calculating total energy with respect to the cell volume and fitting the data to the Birch-Murnaghan equation of states (BMEOS). Formation energies were calculated for each vacancy configuration.
5：Data Analysis Methods:
Band structures and density of states (DOS) were calculated for the most stable mono- and divacancies.
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