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In this work, density functional theory calculations were carried out toexplore the mechanical response, dynamical/thermal stability,electronic/optical properties and photocatalytic features of monoclinic As2X3(X=S, Se and Te) nanosheets. Acquired phonon dispersions and ab-initiomolecular dynamics results confirm the stability of studied nanomembranes.Observation of relatively weak interlayer interactions suggests that theexfoliation techniques can be potentially employed to fabricate nanomembranesfrom their bulk counterparts. The studied nanosheets were found to show highlyanisotropic mechanical properties. Notably, new As2Te3 2D lattice predicted bythis study is found to exhibit unique superstretchability, which outperformsother 2D materials. In addition, our results on the basis of HSE06 functionalreveal the indirect semiconducting electronic nature for the monolayer tofew-layer and bulk structures of As2X3, in which a moderate decreasing trend inthe band-gap by increasing the thickness can be established. The studiednanomaterials were found to show remarkably high and anisotropic carriermobilities. Moreover, optical results show that these nanosheets can absorb thevisible light. In particular, the valence and conduction band edge positions,high carrier mobilities and optical responses of As2Se3 nanosheets were foundto be highly desirable for the solar water splitting. The comprehensive visionprovided by this study not only confirm the stability and highly attractiveelectronic and optical characteristics of As2S3, As2Se3 and As2Te3 nanosheets,but also offer new possibilities to design superstretchable nanodevices.

As2S3, As2Se3 and As2Te3 nanosheets: Superstretchable semiconductors with anisotropic carrier mobilities and optical properties