Sunday, May 19, 2013

1305.3400 (V. Wang et al.)

Hybrid functional with semi-empirical van der Waals study of native
defects in hexagonal BN

V. Wang, H. P. He, R. J. Liu, C. M. Yang, D. M. Ma, L. Ma
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of Grimme's DFT-D2 method. Our calculated results show that the interstitial B is the most stable defect in BN under N-rich and p-type conditions, followed by the N vacancy. While the B vacancy and interstitial N become the dominate defects when the electron chemical potential near the conduction band maximum of host. Nevertheless, the calculated ionization levels of these native defects are ultra deep, indicating that they will not act as effective charge compensating defects under both p- and n-type conditions.
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