Magic vacancy-numbers in h-BN multivacancies: The first-principles study

Sholihun, Sholihun; Amalia, Wardah; Hastuti, Dian Putri; Nurwantoro, Pekik; Nugraheni, Ari Dwi; Budhi, Romy H. S.

doi:10.1016/j.mtcomm.2019.100591

Cited by 8 publications

(8 citation statements)

References 37 publications

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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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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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“…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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“…In addition, both energies might represent the magic numbers of multivacancy. This is valid only for the periodical multivacancies structures such as 2n [8,11] and 4n+2 [10] (n = 1, 2, 3, …,). Herein, the calculated dissociation energies are shown in Figs.…”

Section: Dissociation Energymentioning

confidence: 99%

“…7) Aside from vacancies, the multivacancies of semiconductor materials have become more attractive to investigate. [7][8][9][10][11] For decades, densityfunctional-theory (DFT) has been used to study multivacancies in various semiconductor materials such as graphene, 8,12) germanium, 9,13,14) germanene, 15,16) h-BN, 10,17) and diamond. 7) Multivacancies refer to large-sized vacancies formed by the diffusion of small-sized vacancies.…”

Section: Introductionmentioning

confidence: 99%

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Dissociation-energy calculations of C-multivacancies in diamond: the density-functional-theory study

Purnawati

Fajariah

Prayogi

et al. 2023

Jpn. J. Appl. Phys.

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This work presents a study of the configurational stabilities and atomic geometries of supercell diamond (216 atomic sites) through density functional theory (DFT) calculations. We build eight C-vacancies configurations consisting of mono-, di-, tri-, tetra-, penta-, hexa-, hepta-, and octavacancies. The atomic geometries of perfect and C-multivacancies diamond are further investigated. The formation and dissociation energies are calculated to analyze the configurational stabilities. The result shows that hexavacancy is the most stable configuration of the diamond C-multivacancies which is mainly caused by the minimum number of the dangling bond.

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Magic vacancy-numbers in h-BN multivacancies: The first-principles study

Cited by 8 publications

References 37 publications

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

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

Dissociation-energy calculations of C-multivacancies in diamond: the density-functional-theory study

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