First-principles density-functional-theory calculations of formation and dissociation energies in germanene multivacancies

Hastuti, Dian Putri; Amalia, Wardah; Priska, Zakiah; Nurwantoro, Pekik; Sholihun, Sholihun

doi:10.1016/j.mtcomm.2019.100754

Cited by 6 publications

(9 citation statements)

References 40 publications

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“…Table 6 shows the summary thermal conductivity and mechanical properties of single-layer germanene and other materials. The result exhibits that the thermal conductivity of the single germanene in this study (12.0-23.0 W m.K −1 ) is larger than that of the single germanene reported by Rahman et al [45] (7.8 W m.K −1 ) while differs insignificantly from the reported form Mingo et al [78] (7.5-25 W m.K −1 ). Compared with other materials, the thermal conductivity of the single germanene in this study is smaller than that of monolayer MoS2 (43.4 W m.K −1 ) [40]; it is significantly smaller than that of graphene-nanoribbon (1865 W m.K −1 ) [61].…”

Section: Temperature Effectcontrasting

confidence: 70%

Mechanical characteristics and thermal conductivity of defect single-layer buckled honeycomb germanene

Tseng,

Bui,

et al. 2024

Phys. Scr.

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This study uses molecular dynamics (MD) simulation to investigate the defect rate, defect morphology, and different temperature effects on the mechanical properties, deformation behavior, and thermal conductivities of a single layer of germanene nanosheets via a tensile process.Samples are squeezed in the middle, leading to filling in minor defects. Young's modulus and yield strength decrease with increasing temperature and defect rates. Young's modulus in the armchair direction is larger than that in the zigzag direction, with the samples with a random porosity of 0 %and 2 % and smaller than the model with a random porosity of 4 % to 10 %. Young's modulus in the armchair direction is larger than in the zigzag order with all the different pore shapes. The yield strength in the armchair direction is smaller than that in the zigzag at all temperatures, all different pore shapes, and all defect rates except for the sample with a random porosity of 2%. The thermal conductivity depends on the sample direction, the defect morphologies due to the shrinkage of membranes are complicated, and all are smaller than the thermal conductivity of a perfect sample. The thermal conductivity of the perfect sample is highest at 300 K.

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Section: Temperature Effectcontrasting

confidence: 70%

Mechanical characteristics and thermal conductivity of defect single-layer buckled honeycomb germanene

Tseng,

Bui,

et al. 2024

Phys. Scr.

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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%

“…The formation of multivacancies leads to structural instability, which extremely affects the electronic and mechanical properties of bulk semiconductor materials. 8,9,11) Therefore, this issue is much more interesting to be further studied.…”

Section: Introductionmentioning

confidence: 99%

“…Magic numbers are fundamental physics quantities that indicate the size of stable multivacancies. It has been widely used to quantify the stable configuration of silicon, 18,19) graphene, 8) germanium, 9) germanene, 11) GaAs, 19) h-BN, 10,17) and silicene. 20,21) Yet, there is no report in the diamond C-multivacancies.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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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The effect of vacant sites on the magnetic properties of a germanene nanostructure: Monte Carlo simulations

Saber,

Eraki,

Fadil

et al. 2023

J Nanopart Res

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First-principles density-functional-theory calculations of formation and dissociation energies in germanene multivacancies

Cited by 6 publications

References 40 publications

Mechanical characteristics and thermal conductivity of defect single-layer buckled honeycomb germanene

Mechanical characteristics and thermal conductivity of defect single-layer buckled honeycomb germanene

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

The effect of vacant sites on the magnetic properties of a germanene nanostructure: Monte Carlo simulations

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