Enhancement the electronic and optical properties of the T- graphene nanosheet in the present various impurities: DFT study

The electronic properties of the T-Greaphene nanosheet (T-GNS) are developed by using different concentrations of the Al and Si impurities. The results demonstrated the electronic band gap is reduced and the shape of the DOS is altered via utilizing various concentrations of Al and Si impurities, excepted the Al4Si4-doped T-GNS has an opposie thing. For the stability, we detected that the T-GNS became more stable and lower reactive due to the total energy is increased with these impurities. Moreover, the results have shown that the AlSi-doped T-GNS, Al2Si2-doped T-GNS, and Al4Si4-doped T-GNS have the anti-ferromagnetic properties. Also, the pristine T-GNS and AlSi-doped T-GNS have an open shell systems, which means there are spin up and spin down, respectively. Moreover, the nature bond is dictated by adding any impurity of Al and Si impurities. By using these impurities, the T-GNS become more solid due to it has a higher hardness, which required higher excitation energy to transfer electrons. For optical properties this study has discovered that all structures out of the visible light region. Moreover the λmax takes values from 1146.507 nm for Al2Si2-doped T-GNS in site (1)(s3) to 16,845.562 nm for Al4Si4-doped T-GNS (s1). Also, the excitation energy increased compared with T-GNS. In brief, the electronic and optical properties depend on the site and concentrations of Al and Si impurities.