First-principle calculations to investigate electronic and optical properties of carbon-doped silicon

Sharif, Muhammad N.; Yang, Jingshu; Zhang, Xiaokun; Tang, Yehua; Yang, Gui; Wang, Ke-Fan

doi:10.1016/j.vacuum.2023.112714

Cited by 3 publications

(1 citation statement)

References 45 publications

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“…Si has lower electronegativity compared to C which adds extra covalent characteristics and expands the structure by Si─Si bond length. [39] Hence increasing the Si composition of 6H-SiC from 50%-66.66% increases the volume by 9%. However, these extra covalent characteristics affect the stability of the 6HxSiC.…”

Section: Methodsmentioning

confidence: 99%

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations

Sharif,

Yang,

Zhang

et al. 2024

Advcd Theory and Sims

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Silicon carbide (SiC) is used in a variety of applications including photovoltaic due to its high stability. The wide bandgap of SiC limits these applications and necessitates bandgap tuning toward lower energy for efficient solar absorption. In this regard, the electronic properties of highly stable SiC polytype 6H‐SiC are studied by first‐principles calculations. By varying the Si composition of 6H‐SiC the electronic properties are tailored. The calculated results show that increasing the Si composition of 6H‐SiC from 50% to 66.66% reduces the bandgap from 2.98 to 1.54 eV. It is observed that this reduction in bandgap occurs due to the addition of extra Si s/p orbitals which close the conduction band and valance band. From the electronic conductivity calculations, it is found that with increasing Si composition of 6H‐SiC the conductivity is improved due to higher hole density which can be verified by the spectrum peaks shifted toward near‐infrared and visible region.

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Section: Methodsmentioning

confidence: 99%

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations

Sharif,

Yang,

Zhang

et al. 2024

Advcd Theory and Sims

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First Principles Investigations on the Carbon‐Related Defects in Silicon

Ouyang,

Xu,

Che

et al. 2024

Physica Status Solidi (b)

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Defect identification for unintentionally induced defects and radiation‐implemented defects always attracts great attention in semiconductor materials. Recent advances in carbon‐implemented single‐photon emitters in silicon urgently require the accurate identification of defect structures to reveal transition mechanisms. Using hybrid functional with finite size correction, we investigate the charge and optical transitions of carbon‐related defects, including CSiCSi, VSiCSi, CSi, SiiCSiCSi, and Ci. Except for Ci, other defects present the negative‐U feature in the charge transition process. CSiCSi and VSiCSi tend to perform p‐type conductivity with the electron capture transition close to the valence band, of which transition level ε (0/−1) is 0.30 eV for CSiCSi and ε (+1/−2) is 0.34 eV for VSiCSi. CSi and SiiCSiCSi present a bipolar doping character, and CSi tends to capture holes with transition ε (0/+2) = 0.10 eV. The optical transitions that typically emit or absorb light in the telecom optical wavelength bands are identified in these defects in terms of band edge recombination. The zero‐phonon lines of optical transitions of ε (+2/+1) for VSiCSi and Ci are consistent with a previous experiment involving single‐photon emitters. The findings are helpful to understand the performance degradation of silicon devices and provide a reference for identifying the structure of carbon‐related defects in silicon.

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Insights into alleviating high brittleness of TiCu compound by doping C and O as interstitials: First-principle calculations

Tao,

Liu,

Liu

et al. 2025

Next Materials

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First-principle calculations to investigate electronic and optical properties of carbon-doped silicon

Cited by 3 publications

References 45 publications

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations

First Principles Investigations on the Carbon‐Related Defects in Silicon

Insights into alleviating high brittleness of TiCu compound by doping C and O as interstitials: First-principle calculations

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