In present work, we have calculated the electronic properties including density of states and electron density for GaN, InN and InxGa1-xN  in wurtzite phase for x=0.5. The study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. In this report we concluded that InxGa1-xN ba...

the monitoring and controlling of environmental pollutions are very important in biological and industrial processes, and a great interest is growing with the development of suitable gas–sensitive materials and hazardous chemical removal devices. in this work, the highly parameterized, empirical exchange–correlation functional m06–2x were employed to investigate the electronic sensitivity of pe...

We have theoretically investigated the effect of doping in oligothiophenes (Tn, n=2-8) with the DFT method at UB3LYP level with 6-31G(d) basis set. Our attention focused on the study of the geometrical and electronic properties in the neutral and doped states. We show that the doping process modify both bond lengths and torsion angles and also electronic properties by enhancing the planarity an...

in present work, we have calculated the electronic properties including density of states and electron density for gan, inn and inxga1-xn  in wurtzite phase for x=0.5. the study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. in this report we concluded that inxga1-xn ba...

The research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. These materials are promising for optoelectronic device technology such as solar cells. On the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The Co...