In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this paper, we make an in-depth investigation of its electronic structure. We find that the band structure of nitrogene can be engineered in several ways: controllin...

We study the electronic structure of MoS2 upon both compressive and tensile strains with firstprinciples density-functional calculations. We consider monolayer, bilayer, few-layer and bulk MoS2 in the ±15 % strain range, relevant for recent experiments. We assess the stability of the compression calcualting the critical strain that results in the on-set of buckling for nanoribbons of different ...

By means of first principles calculations we show that both rutile and anatase phases of bulk TiO2 doped by S, Se or Pb can display substantial decreasing in the band gap (up to 50%), while doping by Zr does not sizably affect the band-gap value. Moreover, the absorption edge is shifted (up to 1 eV) to the lower energy range in the case of TiO2 doped by S or Pb that opens a way to enhancin...