Structural and Electronic Properties of SnO Downscaled to Monolayer.

Two-dimensional (2D) SnO is a p-type semiconductor that has received research and industrial attention for device-grade applications due to its bipolar conductivity and transparent semiconductor nature. The first-principles investigations based on the generalized gradient approximation (GGA) level of theory often failed to accurately model its structure due to interlayer Van der Waals interactions. This study is carried out to calculate structural and electronic properties of bulk and layered structures of SnO using dispersion correction scheme DFT+D3 with GGA-PBE to deal with the interactions which revealed good agreement of the results with reported data. The material in three-dimensional bulk happened to be an indirect gap semiconductor with a band gap of 0.6 eV which is increased to 2.85 eV for a two-dimensional monolayer structure. The detailed analysis of the properties demonstrated that the SnO monolayer is a promising candidate for future optoelectronics and spintronics devices, especially thin film transistors.