Recently, two-dimensional goldene as a single-atomic-layer gold has been experimentally fabricated [S. Kashiwaya et al., Nat. Synth. 3, 744 (2024)] and it is expected as a potential material for next-generation devices, instead of its three-dimensional bulk gold. In this study, two-dimensional Janus goldene $\mathrm{Au}\text{−}h$ ($h=\mathrm{Cl}/\mathrm{Br}/\mathrm{I}$) monolayers are constructed based on surface halogenation of the original single-layer goldene using first-principles simulations. The three Au-Cl, Au-Br, and Au-I structures exhibit high dynamical, thermodynamic, energetic, and mechanical stabilities for experimental fabrications. The electronic properties of $\mathrm{Au}\text{−}h$ monolayers are investigated using different exchange-correlation functionals. According to the obtained band structures, the $\mathrm{Au}\text{−}h$ are found to be metals that are expected to be suitable for electrocatalytic applications. Under surface halogenation, the crystal structure of the goldene part in Janus $\mathrm{Au}\text{−}h$ is found in the buckled form with a buckling distance of 0.46 to 0.59 Å. Janus $\mathrm{Au}\text{−}h$ monolayers exhibit strongly anisotropic mechanical characteristics. The findings in our work provide more information on the Janus $\mathrm{Au}\text{−}h$ monolayers which can stimulate further theoretical and experimental studies on these interesting materials.

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• Poisson ratio
• Electronic structure
• Janus materials
• Density functional theory