A new 2D Si3X(X=S, 0) direct band gap semiconductor with anisotropic carrier mobility

Two-dimensional (2D) materials are considered to be next-generation materials due to their extraordinary electronic and optical properties. Particularly, the moderate band gap and high carrier mobility of 2D materials are highly desired for nano-electronics applications. Herein, we explore the structural, electronic and optical properties of 2D Si3X (X=S or O) monolayers. The anisotropic monolayers are predicted to have direct bandgaps of 0.94 eV (Si3S) and 1.19 eV (Si3O) (determined using the Heyd, Scuseria, and Ernzerhof screened hybrid method) and exhibt strong optical absorption in the range of 10(6) cm(-1). They are also predicted to have high electron and hole mobilities up to 0.5 x 103 cm(2) V-1 s(-1) and 2.2 x 10(3) cm(2) V-1 s-1. Due to the distinctive structural, electronic and optical properties, the 2D anisotropic Si3X monolayer is a promising material for future optoelectronic and nano-electronic applications.

Automated summary

2D Si3X (X = S or O) monolayers possess direct bandgaps and high carrier mobility, exhibiting strong optical absorption, making them promising materials for future optoelectronic and nano-electronic applications.