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Substitutional, Interchange and Stone-Wales Defects in Monolayer Hexagonal Boron Nitride: A Density Functional Theory

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Abstract:

We have carried out the density functional theory (DFT) calculations of substitutional, interchange, and Stone-Wales defects in monolayer hexagonal Boron Nitride (h-BN). We model four configurations: nitrogen substitution (SB→N), boron substitution (SN→B), interchange (IB↔N), and Stone-Wales (SW). The calculated formation energies of SB→N, SN→B, IB↔N, and SW are-186.50 eV, 200.45 eV, 7.48 eV, and 6.70 eV, respectively. In the case of substitutional defects, SB→N is more stable than SN→B, and the reaction is exothermic. The SW configuration has an energy 0.78 eV smaller than the IB↔N configuration. During atomic relaxation, SB→N and SW cause inward relaxation while SN→B and IB↔N cause outward relaxation. Furthermore, we calculated the density of states (DOS), and we show that new groups of states are formed around the Fermi level.

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Journal of Nano Research Vol. 92 View Preview

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Journal of Nano Research (Volume 92)

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7-13

DOI:

https://doi.org/10.4028/p-0WIk6Z

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Online since:

March 2026

Authors:

Rohma Yuliani, Hana Pratiwi Kadarisman, Sholihun Sholihun*

Keywords:

Interchange, Stone-Wales, Substitutional

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© 2026 Trans Tech Publications Ltd. All Rights Reserved

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