First principle investigation of hydrogen behavior in M doped Cu_{2}O (M = Na, Li and Ti)

Abstract

We study the hydrogen effect on the electronic, magnetic and optical properties of Cu2O in presence of different dopants (Na, Li and Ti). The electronic properties calculations show that hydrogen changes the conductivity of Cu2O from p to n-type. The results show that interstitial hydrogen atom prefers to locate in the tetrahedral site in Cu2O system and it decreases the band gap value of the later. The Na or Li doping Cu2O preserves the p-type conductivity of Cu2O, while hydrogen is the source of n-type conductivity in Na or Li doped Cu2O systems. Ti doping increases the band gap value of Cu2O and makes it an n-type semiconductor. Hydrogen increases the optical transmittance of M doped Cu2O.

Keywords

• Cu2O
• hydrogen
• density functional theory