Biaxial strain effects on the electronic properties of silicene: the density-functional-theory-based calculations

Umam, Khaerul; Sholihun, Sholihun; Nurwantoro, Pekik; Absor, Moh. Adhib Ulil; Nugraheni, Ari Dwi; Budhi, Romy H. S.

doi:10.1088/1742-6596/1011/1/012074

Cited by 14 publications

(11 citation statements)

References 36 publications

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“…The lattice constant of germanene is higher than that of silicene (3.86 Å) [32]. As for the bond lengths, the calculated Ge-Ge bond (d) is 2.46 Å, which is slightly higher than that of the Si-Si bond in silicene (2.24 Å) [33]. This result is in agreement with the results of previous theoretical [25,34] and experimental studies [7].…”

Section: Germanene In An Aqueous Environmentsupporting

confidence: 90%

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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Section: Germanene In An Aqueous Environmentsupporting

confidence: 90%

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

et al. 2021

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“…The level of biaxial strain that induces this transition varies among different studies, ranging from 6% 47 to 8%. 48 Au(111) could represent a perfect platform for the investigation of such effect, as the strain level of the detected silicene phase is very close to those values.…”

Section: Resultsmentioning

confidence: 72%

“…The results of the calculations show that despite the huge mechanical deformation, the Dirac cone is preserved. 47 , 48 For high biaxial strain levels, the tip of the Dirac cone shifts above the Fermi energy, inducing the formation of hole-doped Dirac states. The level of biaxial strain that induces this transition varies among different studies, ranging from 6% 47 to 8%.…”

Section: Resultsmentioning

confidence: 99%

Highly Biaxially Strained Silicene on Au(111)

et al. 2021

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Many of graphene’s remarkable properties arise from its linear dispersion of the electronic states, forming a Dirac cone at the K points of the Brillouin zone. Silicene, the 2D allotrope of silicon, is also predicted to show a similar electronic band structure, with the addition of a tunable bandgap, induced by spin–orbit coupling. Because of these outstanding electronic properties, silicene is considered as a promising building block for next-generation electronic devices. Recently, it has been shown that silicene grown on Au(111) still possesses a Dirac cone, despite the interaction with the substrate. Here, to fully characterize the structure of this 2D material, we investigate the vibrational spectrum of a monolayer silicene grown on Au(111) by polarized Raman spectroscopy. To enable a detailed ex situ investigation, we passivated the silicene on Au(111) by encapsulating it under few layers hBN or graphene flakes. The observed spectrum is characterized by vibrational modes that are strongly red-shifted with respect to the ones expected for freestanding silicene. By comparing low-energy electron diffraction (LEED) patterns and Raman results with first-principles calculations, we show that the vibrational modes indicate a highly (>7%) biaxially strained silicene phase.

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“…The parameters used in the DFT calculations are also used for both SCF and phonon calculations. We calculate the cohesive energies for both square (SQ) and honeycomb (HC) structures as follows [35]:…”

Section: Methodsmentioning

confidence: 99%

Novel two-dimensional square-structured diatomic group-IV materials: the first-principles prediction

Sholihun,

Purnawati,

Bermundo

et al. 2023

Phys. Scr.

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This work presents a study of novel two-dimensional (2D) square-structured diatomic group-IV materials through density functional theory calculations. Our optimized structures have a planar structure. Moreover, we evaluate the structural stabilities and electronic properties of six square-structured 2D-diatomic XY (X, Y = C, Si, Ge, Sn) materials. In comparison, we also evaluate the honeycomb structure of those materials. The Birch-Murnaghan equation of states (BM-EOS) curves and cohesive energy evaluations indicate that the square-structured SnGe and SnSi materials are highly stable. Interestingly, most of the square-structured materials are dynamically stable based on phonon dispersion evaluation, except SnC material. More importantly, most of the square-structured materials have a narrower bandgap energy which implies better electronic properties. In particular, square-structured SnGe shows an ultra-wide bandgap of 4.02 eV which is prospective for future electronics. Furthermore, we believe that the stable square structures will be observed in the experiment and will be beneficial for future device applications.

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Biaxial strain effects on the electronic properties of silicene: the density-functional-theory-based calculations

Cited by 14 publications

References 36 publications

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

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

Highly Biaxially Strained Silicene on Au(111)

Novel two-dimensional square-structured diatomic group-IV materials: the first-principles prediction

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