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Two-dimensional materials have attracted tremendous attention for theirfascinating electronic, optical, chemical and mechanical properties. However,the band gaps of most 2D materials reported are smaller than 2.0 eV, whichgreatly restricted their optoelectronic applications in blue and ultravioletrange of the spectrum. Here, we propose a new stable sulfur nitride (S3N2) 2Dcrystal that is a covalent network composed solely of S-N {\sigma} bonds. S3N2crystal is dynamically stable as confirmed by the computed phonon spectrum andab initio molecular dynamics simulations in the NPT ensemble. Hybrid densityfunctional calculations show that 2D S3N2 crystal is a wide, direct band-gap(3.17 eV) semiconductor with good hole mobility. These fascinating electronicproperties could pave the way for its optoelectronic applications such as blueor ultra-violet light-emitting diodes (LEDs) and photodetectors.

Prediction of a Two-dimensional Sulfur Nitride (S3N2) Solid for Nanoscale Optoelectronic Applications