Journal of Synthetic Crystals, Volume. 53, Issue 12, 2104(2024)

Theoretical Study of the Structure, Electronic and Optical Properties of 4H-SiC under High Pressure

ZHANG Pan1... PANG Guowang1, YIN Wei2, MA Yabin1, ZHANG Junzhou3, YANG Huihui4 and QIN Yanjun1,* |Show fewer author(s)
Author Affiliations
  • 1School of Science, Xinjiang Institute of Technology, Aksu 843100, China
  • 2School of Electrical and Mechanical Engineering, Xinjiang Institute of Technology, Aksu 843100, China
  • 3School of Energy and Chemical Engineering, Xinjiang University of Technology, Aksu 843100, China
  • 4School of Science, Xi’an Aeronautical University, Xi’an 710000, China
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    The crystal structure, electronic properties, and optical properties of 4H-SiC were investigated using first-principles calculations based on density functional theory (DFT) under high pressure. By analyzing the variations in relative volume, Si—C bond length, and structural energy of 4H-SiC across different pressures, it is found that the structure remains stable without any phase transitions up to 70 GPa. Beyond 70 GPa, the RS structure with metallic characteristics becomes energetically more favorable. Interestingly, as pressure increases, the semiconductor bandgap of 4H-SiC shows an unexpected widening trend. Concurrently, significant changes occur in its optical properties, including absorption characteristics, dielectric function, and refractive index, highlighting the potential of pressure to finely tune the electronic and optical properties of 4H-SiC. This study not only confirms the remarkable physical properties and application potential of 4H-SiC under extreme high pressure,but also provides a theoretical foundation for its use in high-pressure optoelectronic devices.

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    ZHANG Pan, PANG Guowang, YIN Wei, MA Yabin, ZHANG Junzhou, YANG Huihui, QIN Yanjun. Theoretical Study of the Structure, Electronic and Optical Properties of 4H-SiC under High Pressure[J]. Journal of Synthetic Crystals, 2024, 53(12): 2104

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    Paper Information

    Category:

    Received: Jul. 16, 2024

    Accepted: Jan. 10, 2025

    Published Online: Jan. 10, 2025

    The Author Email: Yanjun QIN (qinyj123@163.com)

    DOI:

    CSTR:32186.14.

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