Search

In this paper, nanostructured tin oxide doped with Nitrogen was investigated by first principle calculations. At first, band structure, density of states, and projected density of states were evaluated for pure tin oxide. Then, the effect of doping with Nitrogen was studied for cases when N replaces O atom, Sn atom, respectively, and in two interstitials situation. Results were compared with pure reference case. Except of one interstitial case, Nitrogen doping usually plays the role of a p-type doping, however the decrease of band gap occurs in all cases. [ABSTRACT FROM AUTHOR]

The I2-II-IV-VI4 series of quaternary chalcogenides semiconductors have drawn wide interest for their potential application as solar-cell absorbers. In this paper, we present a study of electronic and optical properties of the equilibrium kesterite structure (KS) of Cu2ZnGeS4 (CZGS) calculated by means of the full potential linearized augmented plane wave method. For this purpose, we used the Wien2k code based on the density functional theory with the generalized gradient approximation (GGA), modified Becke-Johnson exchange potential (mBJ) and the Hubbard potential U. The TB-mBJ is used alone or combined with U (TB-mBJ, and TB-mBJ+U). The results are compared with other theoretical results and the available experimental ones. The obtained results show that the top of the valence band is mainly composed by the Cu d orbital while the bottom of the conduction band is a mixture of Ge s and S p states. It was found that KS-CZGS has a direct band gap of 0.3, 1.8 and 2.0 eV using GGA, GGA+TB-mBJ and GGA+TB-mBJ+U, respectively. It is observed that states exist above the Fermi level (0 eV) with a width of 0.3 and 0.2 eV when we use GGA and GGA+TB-mBJ, while these states come down under the Fermi level when using GGA+TB-mBJ+U. The optical properties are calculated and an almost isotropic behavior is found in contrast to the reported properties of the stannite phase. This behavior can be linked to the charge density and the structure. [ABSTRACT FROM AUTHOR]