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.
Highlights
Owing to high optical absorption coefficient, non-toxicity, abundancy and inexpensive layer formation, copper oxide (CuxO) is appealing to a renewed and rising interest
We studied the electronic properties of M-doped Cu2O (M= Na, Li, Ti) with and without hydrogen by first-principles calculations
The results show that hydrogen is most stable in the tetrahedral site with the low formation energy
Summary
Owing to high optical absorption coefficient, non-toxicity, abundancy and inexpensive layer formation, copper oxide (CuxO) is appealing to a renewed and rising interest It could have a potential role in fabricating semiconductor devices, among others, for nanoelectronic, spintronic and photovoltaic applications [1,2,3]. Scanlon and Watson [23] studied the behavior of hydrogen in p-type Cu2O; they showed that hydrogen could weaken the performance of Cu2O solar cell devices. It is important, to study the H atom influence on different properties of Cu2O and M doped Cu2O (M= Na, Li, Ti). We predict and give an easy, low-cost, and scalable strategy to prepare the Cu2O composite on heterostructure solar cells, hydrogen storage and/or production
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