Journal of the American Chemical Society, Vol.139, No.34, 11694-11697, 2017
Single-Layer Tl2O: A Metal-Shrouded 2D Semiconductor with High Electronic Mobility
The first metal-shrouded two-dimensional semiconductor, single-layer Tl2O, is discussed from first principles. It is thermally and dynamically stable, has a low cleavage energy calling for exfoliation from layered Tl2O bulk, and has a very small interface mismatch compared to (001) Tl metal. Single-layer Tl2O exhibits a direct bandgap of 1.56 eV and a very high charge carrier mobility of 4.3 X 10(3) cm(2) V(-1)s(-1). The metal-shrouded 2D semiconductor promises interesting applications in 2D electronics. An intriguing layer-thickness-dependent direct-to-indirect bandgap transition is observed, and contrary to early literature, the bulk is also a semiconductor.