DFT coupled with NEGF study of the electronic properties and ballistic transport performances of 2D SbSiTe3

Identifying novel 2D semiconductors with promisingly electronic properties and transport performances for the development of elecronic and optoelecric applications is of utmost importance. Here, we show a detailed study of the electronic properties and ballistic quantum transport performance of a new 2D semiconductor, SbSiTe3, based on density functional theory (DFT) and non-equilibrium Green function (NEGF) formalism. Promisingly, monolayer SbSiTe3 owns an indirect band gap of 1.61 eV with a light electron effective mass (0.13 m0) and an anisotropic hole effective mass (0.49 m0 & 1.34 m0). The ballistic performance simulations indicate that the 10-nm monolayer SbSiTe3 n- and p-MOSFETs display a steep subthreshold swing of about 80 mV/dec and a high on/off ratio (106), which indicates a good gate controlling capacibility. As the channel length of SbSiTe3 decreases to 5 nm, its p-MOSFET can also effectively suppress the intra-band tunneling. Therefore, 2D SbSiTe3 is a potential semiconductor for the future nano electronics.