First principle investigation of hydrogen behavior in M doped Cu$_2$O (M $=$ Na, Li and Ti)

A. Larabi; A. Mahmoudi; M. Mebarki; M. Dergal

doi:10.5488/CMP.22.23702

paper

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

arXiv:1906.11568 · doi:10.5488/CMP.22.23702

Abstract

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.

11 pages, 7 figures, 3 figures

First principle investigation of hydrogen behavior in M doped Cu2​O (M = Na, Li and Ti)

Abstract

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