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<p>Recently, a new class of two-dimensional (2D) layered materials, known as Janus transition-metal dichalcogenides, has attracted considerable attention owing to their unique physical properties. In this study, a van der Waals (vdW) heterostructure composed of Janus WSSe and germagraphene (GeC) monolayers was designed. The electronic structure, band alignment, optical characteristics, and thermoelectric properties of this heterostructure were systematically investigated using first-principles calculations within the frameworks of both the generalized gradient approximation (GGA) and the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional. The results demonstrate that the WSSe/GeC vdW heterostructure (vdWHS) exhibits semiconducting behavior with a direct band gap of 1.19&#xa0;eV (GGA) and 1.63&#xa0;eV (HSE06). Moreover, a type-II band alignment is observed, with the valence band maximum located on the GeC layer and the conduction band minimum on the WSSe layer. The calculated work functions of GeC (4.49&#xa0;eV) and WSSe (5.87&#xa0;eV) suggest charge transfer from the GeC layer to the WSSe layer upon heterostructure formation. Optical analyses reveal that the highest absorption and electronic transition rates occur when light is incident along the x-direction, particularly near the boundary of the visible and ultraviolet regions. Furthermore, electronic transport calculations indicate that the vdWHS achieves a maximum ZT value of approximately 1, while the Seebeck coefficient for both p-type and n-type carrier concentrations reaches about 200&#xa0;μV/K at room temperature. These findings suggest that the WSSe/GeC vdW heterostructure holds strong potential for applications in hybrid energy systems combining photocatalytic and thermoelectric functionalities.</p>

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Electronic, optical and thermoelectric properties of the Janus WSSe/germagraphene vdW hetrostructure: based on DFT

  • 期刊论文

  • 发表日期：

    2025年11月26日

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  • Amir Zelati

摘要

Recently, a new class of two-dimensional (2D) layered materials, known as Janus transition-metal dichalcogenides, has attracted considerable attention owing to their unique physical properties. In this study, a van der Waals (vdW) heterostructure composed of Janus WSSe and germagraphene (GeC) monolayers was designed. The electronic structure, band alignment, optical characteristics, and thermoelectric properties of this heterostructure were systematically investigated using first-principles calculations within the frameworks of both the generalized gradient approximation (GGA) and the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional. The results demonstrate that the WSSe/GeC vdW heterostructure (vdWHS) exhibits semiconducting behavior with a direct band gap of 1.19 eV (GGA) and 1.63 eV (HSE06). Moreover, a type-II band alignment is observed, with the valence band maximum located on the GeC layer and the conduction band minimum on the WSSe layer. The calculated work functions of GeC (4.49 eV) and WSSe (5.87 eV) suggest charge transfer from the GeC layer to the WSSe layer upon heterostructure formation. Optical analyses reveal that the highest absorption and electronic transition rates occur when light is incident along the x-direction, particularly near the boundary of the visible and ultraviolet regions. Furthermore, electronic transport calculations indicate that the vdWHS achieves a maximum ZT value of approximately 1, while the Seebeck coefficient for both p-type and n-type carrier concentrations reaches about 200 μV/K at room temperature. These findings suggest that the WSSe/GeC vdW heterostructure holds strong potential for applications in hybrid energy systems combining photocatalytic and thermoelectric functionalities.