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<p>Heterostructures based on two-dimensional (2D) materials have gained remarkable attention because of their potential applications in various fields, such as electronics, optoelectronics, and catalysis. In the current study, we have presented a comprehensive first-principles study on the structural, electronic, and optical properties of heterostructures consisting of graphitic-carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) and a Janus HfSSe monolayer. Band structure analysis using the HSE06 functional shows that g-C<sub>3</sub>N<sub>4</sub>/HfSSe heterostructure has a direct bandgap of 0.31&#xa0;eV and a band edge analysis exhibiting type-I band alignment suitable for optoelectronic applications. In the visible and ultraviolet spectra, g-C<sub>3</sub>N<sub>4</sub>/HfSSe heterojunctions exhibit light absorption, which enhances solar energy absorption efficiency and broadens the range of optical responsiveness. Additionally, we studied the effect of strain on the bandgap and optical properties. We observed that vertical strain significantly changes the bandgap and the optical absorption of the g-C<sub>3</sub>N<sub>4</sub>/HfSSe heterostructure. Our findings contribute to a fundamental understanding of 2D heterostructures based on Janus materials and highlighted their promising prospects for future nanoelectronic and optoelectronic device applications.</p>

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First-Principles Investigation of the Structural, Electronic, and Optical Properties of g-C3N4/HfSSe Heterostructure

  • 期刊论文

  • 发表日期：

    2025年8月16日

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  • Nabeel Anjum,
  • Muhammad Kashif,
  • Aamir Shahzad,
  • Muhammad Imran Irshad,
  • Qurat-ul-Ain Asif,
  • Taqmeem Hussain

摘要

Heterostructures based on two-dimensional (2D) materials have gained remarkable attention because of their potential applications in various fields, such as electronics, optoelectronics, and catalysis. In the current study, we have presented a comprehensive first-principles study on the structural, electronic, and optical properties of heterostructures consisting of graphitic-carbon nitride (g-C3N4) and a Janus HfSSe monolayer. Band structure analysis using the HSE06 functional shows that g-C3N4/HfSSe heterostructure has a direct bandgap of 0.31 eV and a band edge analysis exhibiting type-I band alignment suitable for optoelectronic applications. In the visible and ultraviolet spectra, g-C3N4/HfSSe heterojunctions exhibit light absorption, which enhances solar energy absorption efficiency and broadens the range of optical responsiveness. Additionally, we studied the effect of strain on the bandgap and optical properties. We observed that vertical strain significantly changes the bandgap and the optical absorption of the g-C3N4/HfSSe heterostructure. Our findings contribute to a fundamental understanding of 2D heterostructures based on Janus materials and highlighted their promising prospects for future nanoelectronic and optoelectronic device applications.