DFT study finds interstitial hydrogen switches Na/Li/Ti-doped Cu2O to n-type conductivity, reduces band gap and raises optical transmittance.
For treatment of the exchange and correlation energies, we used the generalized gradient approximation (GGA) [26] with projector-augmented wave (PAW) [25, 27] pseudo-potentials
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First principle investigation of hydrogen behavior in M doped Cu$_2$O (M $=$ Na, Li and Ti)
DFT study finds interstitial hydrogen switches Na/Li/Ti-doped Cu2O to n-type conductivity, reduces band gap and raises optical transmittance.