First principle study of electronic and optical properties of planar GeC, SnC and SiC nanosheets

Majidi, Soleyman; Elahi, Seyed Mohammad; Esmailian, Amirhosein; Kanjouri, Faramarz

doi:10.1134/s2070205117050124

Cited by 36 publications

(10 citation statements)

References 34 publications

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“…Firstly, we calculated the bandgap of pristine SiC and GeC monolayers. Figure 2a,b shows that the energy gaps of SiC and GeC were 2.49 and 2.08 eV, respectively, which agrees with previous studies [23,36]. As the current bilayer is composed of two different monolayers, the stability of the bilayer is a crucial problem.…”

Section: Resultssupporting

confidence: 89%

“…Silicon carbide (SiC) and germanium carbide (GeC) are promising two-dimensional materials whose nanostructures have attracted a great deal of attention due to their large bandgaps of 2.6 and 2.1 eV, respectively. This has been verified by many theoretical studies based on DFT calculations [20,21,22,23]. With the development of the semiconductor process, large SiC nanocomposites have been obtained.…”

Section: Introductionmentioning

confidence: 55%

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Tuning Electronic Properties of the SiC-GeC Bilayer by External Electric Field: A First-Principles Study

Luo

2019

Micromachines

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First-principles calculations were used to investigate the electronic properties of the SiC/GeC nanosheet (the thickness was about 8 Å). With no electric field (E-field), the SiC/GeC nanosheet was shown to have a direct bandgap of 1.90 eV. In the band structure, the valence band of the SiC/GeC nanosheet was mainly made up of C-p, while the conduction band was mainly made up of C-p, Si-p, and Ge-p, respectively. Application of the E-field to the SiC/GeC nanosheet was found to facilitate modulation of the bandgap, regularly reducing it to zero, which was linked to the direction and strength of the E-field. The major bandgap modulation was attributed to the migration of C-p, Si-p, and Ge-p orbitals around the Fermi level. Our conclusions might give some theoretical guidance for the development and application of the SiC/GeC nanosheet.

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Section: Resultssupporting

confidence: 89%

Section: Introductionmentioning

confidence: 55%

Tuning Electronic Properties of the SiC-GeC Bilayer by External Electric Field: A First-Principles Study

Luo

2019

Micromachines

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“…The value of static dielectric constant and refractive index at strainfree case is found to be 2.12 eV, 1.42 respectively. This result is in good agreement with the previously reported data [14]. The values of increases continuously with tensile strain and decrease by the compressive strain.…”

Section: Strain Effect On the Optical Properties Of Sic Monolayersupporting

confidence: 93%

Strain Induced Electronic and Optical Properties of 2D Silicon Carbide Monolayer Using Density Functional Theory

Sharma¹,

Adhikari²,

Sigdel³

et al. 2021

J. Nep. Phys. Soc.

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Using the first principle calculation, we investigated the structural, electronic, and strain-dependent optical properties of the two-dimensional hexagonal Silicon Carbide (SiC) Monolayer. We found that the biaxial compressive strain loading gradually changes the direct bandgap SiC into indirect bandgap semiconductor. The compressive strain increases the bandgap but reduces the values of static dielectric constant and refractive index. Conversely, the biaxial tensile strain loading decreases the bandgap but increases the value of static dielectric constant and refractive index. The result shows that the electronic and optical properties of SiC can be engineered to the desired value by applying strain. The large bandgap issue for the SiC monolayer is limiting its uses in different applications which can be overcome with the help of biaxial strain.

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“…Experimental characterization of its indirect gap and optical absorption in the spectral region between the indirect and direct band gaps already exists ever since the 1960s [22,23]. There has also been a considerable number of theoretical calculations of optical properties for both bulk SiC and nanostructures, however, always focusing on direct transitions [24][25][26][27][28][29][30]. The commonly used theoretical spectroscopy approaches based on the density functional theory lack descriptions of electron-phonon interactions.…”

Section: Introductionmentioning

confidence: 99%

Phonon-assisted optical absorption of SiC polytypes from first principles

Zhang¹,

Kioupakis²

2023

Preprint

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Silicon carbide (SiC) is an indirect-gap semiconductor material widely used in electronic and optoelectronic applications. While experimental measurements of the phonon-assisted absorption coefficient of SiC across its indirect gap have existed for more than fifty years, theoretical investigations of phonon-assisted absorption have been hampered by their excessive computational cost. In this work, we calculate the phonon-assisted temperature-dependent optical absorption spectra of the commonly occurring SiC polytypes (3C, 2H, 4H and 6H), using first-principles approaches based on density functional theory and related techniques. We show that our results agree with experimentally determined absorption coefficients in the spectral region between the direct and indirect band gaps. The temperature dependence of the spectra can be well-predicted with taking the temperature-dependence of the band gaps into account. Lastly, we compare the spectra obtained with second-order perturbation theory to those determined by the special displacement method, and we show that the full consideration of the electronic energy renormalization due to temperature is important to further improve the prediction of the phonon-assisted absorption in SiC. Our insights can be applied to predict the optical spectra of the less common SiC polytypes and other indirect-gap semiconductors in general.

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First principle study of electronic and optical properties of planar GeC, SnC and SiC nanosheets

Cited by 36 publications

References 34 publications

Tuning Electronic Properties of the SiC-GeC Bilayer by External Electric Field: A First-Principles Study

Tuning Electronic Properties of the SiC-GeC Bilayer by External Electric Field: A First-Principles Study

Strain Induced Electronic and Optical Properties of 2D Silicon Carbide Monolayer Using Density Functional Theory

Phonon-assisted optical absorption of SiC polytypes from first principles

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