DFT Study of Janus SbBrSe Monolayer for Optoelectronic Applications

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Original abstract

Two-dimensional prominent Janus materials have drawn massive interest to enable optoelectronic applications, owing to broken mirror symmetry and adjustable electronic characteristics. In this work, we systematically explore the structural, electronic, and optical properties of the Janus SbBrSe monolayer based on first-principles density functional theory (DFT). Calculated results suggest that the SbBrSe monolayer can be classified as a semiconductor with an effective direct band gap of 1.190 eV located at the Γ point and exhibits a large valley energy difference of ΔE =0.81 eV between the global minimum and secondary valley in conduction bands at Г and М points, respectively. The material exhibits excellent ultraviolet (UV) light absorption, with a maximum absorption coefficient of 12.2×10⁴ cm⁻¹ and characteristic peaks at 5.2 eV and 9.8 eV. Interestingly, the negative values of the real dielectric function indicate that the monolayer shows a metallic behavior in the energy range of 5.1-6.5 eV. The SbBrSe monolayer possesses remarkable properties, including a direct bandgap and high absorption in the UV region, rendering it a promising candidate for optoelectronic applications, particularly UV photodetectors.

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