Using the DFT-GW-BSE method, we analyze how the electronic band gap, optical absorption spectrum and exciton binding energy of the MoS2 monolayer are influenced by NO and C3H3N3 molecules and S-defects.
AbstractAnalytical derivation of electronic band gap of Single Walled Carbon Nanotube (SWCNT) under a small percent of uniaxial and torsional strains is in this paper. Our approach is based on a kind of π-Tight Binding (π-TB) approximation which includes interactions of the second and the third neighbors of each carbon atom in addition to the nearest ones. Implementing the approach of this paper, yields more precise results than those of other researches.
Electronic band gap of van der Waals α-As2Te3 crystals