First principles many-body calculations of electronic structure and optical properties of SiC nanoribbons

Alaal, Naresh; Loganathan, Vaideesh; Medhekar, Nikhil V.; Shukla, Alok

doi:10.1088/0022-3727/49/10/105306

Cited by 53 publications

(22 citation statements)

References 60 publications

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“…Based on density functional theory, monolayer SiC has a direct band gap of 2.55 eV [ 37 , 52 , 53 , 54 , 55 ]. However, the calculated band gap increases to a higher value in the range of 3–4.8 eV when computed with GW quasiparticle corrections, GLLB-SC and other approximations [ 4 , 52 , 55 , 56 , 57 ]. The indirect-direct band gap transition characteristic in 2D SiC, is similar to the previously reported feature in other 2D materials such as 2D transition metal dichalcogenides (TMDs).…”

Section: Electronic Properties Of 2d Silicon Carbidementioning

confidence: 99%

Two-Dimensional Silicon Carbide: Emerging Direct Band Gap Semiconductor

Chabi

Kadel

2020

Nanomaterials

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As a direct wide bandgap semiconducting material, two-dimensional, 2D, silicon carbide has the potential to bring revolutionary advances into optoelectronic and electronic devices. It can overcome current limitations with silicon, bulk SiC, and gapless graphene. In addition to SiC, which is the most stable form of monolayer silicon carbide, other compositions, i.e., SixCy, are also predicted to be energetically favorable. Depending on the stoichiometry and bonding, monolayer SixCy may behave as a semiconductor, semimetal or topological insulator. With different Si/C ratios, the emerging 2D silicon carbide materials could attain novel electronic, optical, magnetic, mechanical, and chemical properties that go beyond those of graphene, silicene, and already discovered 2D semiconducting materials. This paper summarizes key findings in 2D SiC and provides insight into how changing the arrangement of silicon and carbon atoms in SiC will unlock incredible electronic, magnetic, and optical properties. It also highlights the significance of these properties for electronics, optoelectronics, magnetic, and energy devices. Finally, it will discuss potential synthesis approaches that can be used to grow 2D silicon carbide.

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Section: Electronic Properties Of 2d Silicon Carbidementioning

confidence: 99%

Two-Dimensional Silicon Carbide: Emerging Direct Band Gap Semiconductor

Chabi

Kadel

2020

Nanomaterials

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“…1 (c). Unlike ASiCNRs, 52 formation energy of these nanoribbons is strongly dependent on their width, and it increases with the width of the nanoribbons.…”

Section: Resultsmentioning

confidence: 99%

“…6). Similar to ASiCNRs, 52 and narrow ZSiCNRs, the σ states have smaller-self energy corrections than the π states.…”

Section: Optical Absorption Spectramentioning

confidence: 96%

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From Half-Metal to Semiconductor: Electron-Correlation Effects in Zigzag SiC Nanoribbons From First Principles

et al. 2017

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We performed electronic structure calculations based on the first-principles manybody theory approach in order to study quasiparticle band gaps, and optical absorption spectra of hydrogen-passivated zigzag SiC nanoribbons. Self-energy corrections are included using the GW approximation, and excitonic effects are included using the Bethe-Salpeter equation. We have systematically studied nanoribbons that have widths between 0.6 nm and 2.2 nm. Quasiparticle corrections widened the Kohn-Sham band gaps because of enhanced interaction effects, caused by reduced dimensionality. Zigzag SiC nanoribbons with widths larger than 1 nm, exhibit halfmetallicity at the mean-field level. The self-energy corrections increased band gaps substantially, thereby transforming the half-metallic zigzag SiC nanoribbons, to narrow gap spin-polarized semiconductors. Optical absorption spectra of these nanoribbons get dramatically modified upon inclusion of electron-hole interactions, and the narrowest ribbon exhibits strongly bound excitons, with binding energy of 2.1 eV.Thus, the narrowest zigzag SiC nanoribbon has the potential to be used in optoelectronic devices operating in the IR region of the spectrum, while the broader ones, exhibiting spin polarization, can be utilized in spintronic applications.arXiv:1701.05971v2 [cond-mat.mes-hall]

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“…However, photovoltaic devices need efficient materials which have high stability and suitable band gap to work efficiently. The band gap of SiC ranges from 2.3 eV to 3.3 eV [36, 37, 38, 39, 40]. This is higher than what is suitable for efficient solar energy absorptions.…”

Section: Introductionmentioning

confidence: 99%

Crystal structures and the electronic properties of silicon-rich silicon carbide materials by first principle calculations

Alkhaldi

Barman

Huda

2019

Heliyon

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Silicon carbide has been used in a variety of applications including solar cells due to its high stability. The high bandgap of pristine SiC, necessitates nonstoichiometric silicon carbide materials to be considered to tune the band gap for efficient solar light absorptions. In this regards, thermodynamically stable Si-rich SixC1-x materials can be used in solar cell applications without requiring the expensive pure grade silicon or pure grade silicon carbide. In this work, we have used density functional theory (DFT) to examine the stability of various polymorphs of silicon carbide such as 2H–SiC, 4H–SiC, 6H–SiC, 8H–SiC, 10H–SiC, wurtzite, naquite, and diamond structures to produce stable structures of Si-rich SixC1-x. We have systematically replaced the carbon atoms by silicon to lower the band gap and found that the configurations of these excess silicon atoms play a significant role in the stability of Si-rich SixC1-x. Hence, we have investigated different configurations of silicon and carbon atoms in these silicon carbide structures to obtain suitable SixC1-x materials with tailored band gaps. The results indicate that 6H-SixC1-x is thermodynamically the most favorable structure within the scope of this study. In addition, Si substitution for C sites in 6H–SiC enhances the solar absorption, as well as shifts the absorption spectra toward the lower photon energy region. In addition, in the visible range the absorption coefficients are much higher than the pristine SiC.

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First principles many-body calculations of electronic structure and optical properties of SiC nanoribbons

Cited by 53 publications

References 60 publications

Two-Dimensional Silicon Carbide: Emerging Direct Band Gap Semiconductor

Two-Dimensional Silicon Carbide: Emerging Direct Band Gap Semiconductor

From Half-Metal to Semiconductor: Electron-Correlation Effects in Zigzag SiC Nanoribbons From First Principles

Crystal structures and the electronic properties of silicon-rich silicon carbide materials by first principle calculations

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