Density-functional-theory calculations of structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN)

Amalia, Wardah; Nurwantoro, Pekik; Sholihun, Sholihun

doi:10.1016/j.cocom.2018.e00354

Cited by 29 publications

(18 citation statements)

References 32 publications

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“…Therefore, V N is more stable, in agreement with previous works. 59–62 V BN can be formed by removing a pair of adjacent B and N atoms achieving a N–N distance of 2.379 Å, B–B distances of 2.052 Å, B–N distances of 3.099 Å, an overall magnetic moment of 0 ℏ/2, and C 2v symmetry, consistent with previous calculations. 63 The B–B distance is shorter due to a weak covalent bond, and there is no overall magnetic moment as the electrons are all able to pair.…”

Section: Resultssupporting

confidence: 88%

Dehydrogenation of ammonia on free-standing and epitaxial hexagonal boron nitride

Payne

Xavier

Bauerfeldt

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 88%

Dehydrogenation of ammonia on free-standing and epitaxial hexagonal boron nitride

Payne

Xavier

Bauerfeldt

et al. 2022

Phys. Chem. Chem. Phys.

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“…We calculated the structural and electronic structures of the Ca-doped bilayer. We used the code PHASE, a quantum-based simulation with plane wave basis sets [18][19][20][21][22][23][24][25]. The generalized gradient approximation (GGA) based on the Perdew-Burke-Ernzerhof (PBE) functional was chosen as the exchange correlation.…”

Section: ■ Computational Methodsmentioning

confidence: 99%

Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study

Hidayati

Santoso²,

Yunitasari³

et al. 2022

Indones. J. Chem.

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In this study, electronic structure calculations of Ca-intercalated bilayer graphene are conducted using the density functional theory (DFT). We modeled two configurations by positioning calcium in the middle of the bilayer (M-site) and on top of the bilayer surface (T-site). Our results show that the Dirac point is shifted below the fermi level. The approximated critical temperature is 7.9 K. We then calculated the electron transfer and formation energy for each system. We found that, for the M-site, the electron transfer increased as the Ca concentration increased, while the reverse occurred for T-site. The calculated formation energies were negative, meaning that all configurations were spontaneously created. In other words, the involved reactions were exothermic.

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“…The supercell is generated by using a two-atoms unit cell with the optimized lattice constant. Lattice parameter optimization is carried out using the Murnaghan equation of states as follows [21][22][23][24][25][26]:…”

Section: ■ Computational Methodsmentioning

confidence: 99%

Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study

et al. 2021

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We perform ﬁrst-principles calculations to investigate the adsorption process of methyl mercury (MeHg) on germanene with the presence of water molecules. We calculate the formation energy and density of states to determine the effect of the adsorption of MeHg on the structural and electronic properties of germanene. Our results show that MeHg is chemisorbed on germanene through a spontaneous reaction. The calculated formation energy of the system is -1.61 eV. We also carry out charge distribution and charge transfer calculations based on the Mulliken model to understand the adsorption mechanism of MeHg.

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Density-functional-theory calculations of structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN)

Cited by 29 publications

References 32 publications

Dehydrogenation of ammonia on free-standing and epitaxial hexagonal boron nitride

Dehydrogenation of ammonia on free-standing and epitaxial hexagonal boron nitride

Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study

Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study

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