First principle investigation of hydrogen behavior in M doped Cu2O (M = Na, Li and Ti)

We study the hydrogen effect on the electronic, magnetic and optical properties of Cu 2 O in presence of different dopants (Na, Li and Ti).The electronic properties calculations show that hydrogen changes the conductivity of Cu 2 O from p to n-type.The results show that interstitial hydrogen atom prefers to locate in the tetrahedral site in Cu 2 O system and it decreases the band gap value of the later.The Na or Li doping Cu 2 O preserves the p-type conductivity of Cu 2 O, while hydrogen is the source of n-type conductivity in Na or Li doped Cu 2 O systems.Ti doping increases the band gap value of Cu 2 O and makes it an n-type semiconductor.Hydrogen increases the optical transmittance of M doped Cu 2 O.