Electronic and electrical properties of two single-layer tetragonal silicon carbides

Abstract

We studied the electronic, optical, and electrical conductivity properties of the two types of the single-layer tetragonal silicon carbides (SiC), termed as T1 and T2, by using DFT and Boltzmann theory. The latter two theories are implemented in the wien2k code and Boltztrap package, respectively. We detected that the behaviors of these 2-D nanomaterials are both affected by and dependent on the sites of the C and Si atoms in the SiC structures. Our results demonstrated that T1 is a semiconductor nanomaterial with direct electronic band gap; but the second type of the SiC (T2) is a conductor nanomaterial. Furthermore, we found out that the optical properties of these 2-D nanomaterials are also influenced by the positions of the C and Si atoms in the T1 and T2. Another significant result is the electrical conductivity. The T1 has a better electrical conductivity comparing it to T2. In brief, we predict that T1 will be very useful in various applications such as being used to create solar cells, nano-devices, transistors and phototransistors.