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<p>Janus 2D materials attract significant scientific interest because of their unique physical properties. This article uses first-principles calculations to present a novel class of Janus monolayers XMoYH (X = S, Se, Te; Y = N, P, As) and systematically explore their electronic, spintronic, and optoelectronic potential. Cohesive energy and phonon calculations confirm the stability of all nine possible XMoYH monolayers. SMoNH is the most stable, with the lowest cohesive energy of −&#xa0;8.18&#xa0;eV. All studied monolayers exhibit semiconducting behavior, with PBE bandgaps of 1.02–1.92&#xa0;eV and HSE-calculated gaps of 1.37–2.36&#xa0;eV. A pronounced electrostatic potential asymmetry (Δϕ = 0.71–2.77&#xa0;eV) is observed across the thickness of the Janus monolayers. Janus XMoYH monolayers exhibit Zeeman and Rashba spin splittings near K/Γ points due to Mo’s d-orbital spin-orbit coupling and asymmetric structure, making them promising for valleytronics and spintronics. XMoYH monolayers also exhibit strong absorption capabilities, with coefficients reaching up to 3 × 10<sup>5</sup> cm<sup>−1</sup> in the visible range and as high as 7 × 10<sup>5</sup> cm<sup>−1</sup> in the near-ultraviolet region. Driven by strong light absorption, the potential of XMoYH monolayers as p–i–n photodetector channels is investigated. SMoNH, SeMoNH, and SeMoAsH show peak photocurrent densities of 40.5, 22.2, and 14.4&#xa0;A/m<sup>2</sup> for near-UV detection, while TeMoAsH, with 7.1&#xa0;A/m<sup>2</sup>, is promising for infrared detection. In addition, the XMoYH p–i–n photodetectors exhibit peak photoresponsivity (R<sub>ph</sub>) between 0.23 and 0.64&#xa0;A/W, underscoring the significant promise of the proposed monolayers for use in photodetection devices.</p>

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Hydrogenated Janus XMoY (X = S, Se, Te; Y = N, P, As) monolayers: a novel family of multifunctional semiconductors for spintronics and visible-light photodetection

  • 期刊论文

  • 发表日期：

    2025年11月19日

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  • Samaneh Soleimani-Amiri

摘要

Janus 2D materials attract significant scientific interest because of their unique physical properties. This article uses first-principles calculations to present a novel class of Janus monolayers XMoYH (X = S, Se, Te; Y = N, P, As) and systematically explore their electronic, spintronic, and optoelectronic potential. Cohesive energy and phonon calculations confirm the stability of all nine possible XMoYH monolayers. SMoNH is the most stable, with the lowest cohesive energy of − 8.18 eV. All studied monolayers exhibit semiconducting behavior, with PBE bandgaps of 1.02–1.92 eV and HSE-calculated gaps of 1.37–2.36 eV. A pronounced electrostatic potential asymmetry (Δϕ = 0.71–2.77 eV) is observed across the thickness of the Janus monolayers. Janus XMoYH monolayers exhibit Zeeman and Rashba spin splittings near K/Γ points due to Mo’s d-orbital spin-orbit coupling and asymmetric structure, making them promising for valleytronics and spintronics. XMoYH monolayers also exhibit strong absorption capabilities, with coefficients reaching up to 3 × 105 cm−1 in the visible range and as high as 7 × 105 cm−1 in the near-ultraviolet region. Driven by strong light absorption, the potential of XMoYH monolayers as p–i–n photodetector channels is investigated. SMoNH, SeMoNH, and SeMoAsH show peak photocurrent densities of 40.5, 22.2, and 14.4 A/m2 for near-UV detection, while TeMoAsH, with 7.1 A/m2, is promising for infrared detection. In addition, the XMoYH p–i–n photodetectors exhibit peak photoresponsivity (Rph) between 0.23 and 0.64 A/W, underscoring the significant promise of the proposed monolayers for use in photodetection devices.