Effects of uniaxial strain on the electronic properties of cuprous oxide single-crystal films

The analysis of strain on cuprous oxide (Cu2O) single-crystal films is a research gap that needs to be filled. Herein, for the first time, we investigate the effects of strain engineering on the (111)-oriented Cu2O singlecrystal films via first-principles simulations. It is interesting to find that the band structure and electronic characteristics can be effectively controlled and regulated under uniaxial strain. The bandgap can be tuned from 0.828 eV to 0.775 eV and 0.818 eV, respectively, under tension and compression. On the other side, the impacts of the uniaxial strain on the carrier mobilities are simulated on the basis of deformation potential theory, indicating that compression is more conducive to promoting the carrier mobilities in comparison with tension. The electron mobility (mu e) increases from 1.04 x 10(2) cm(2) center dot V-1 center dot s(-1) to 3.06 x 10(2) cm(2) center dot V-1 center dot s(-1) while the hole mobility (mu(h)) increases from 0.34 x 10(2) cm(2) center dot V-1 center dot s(-1) to 1.83 x 10(2) cm(2) center dot V-1 center dot s(-1) under 3% compression ratio. Moreover, the effects of strain engineering on the carrier mobilities at different temperatures (100 similar to 400 K) are also systematically investigated. This study advances our understanding of the physicochemical properties of Cu2O functional devices and provides theoretical guidance for their use in optoelectronic fields and electronic devices.

Automated summary

The effects of strain engineering on (111)-oriented cuprous oxide single-crystal films are investigated for the first time via first-principles simulations. It is found that the bandgap can be effectively controlled under uniaxial strain, and compression is more conducive to promoting carrier mobilities. This study provides theoretical guidance for the application of cuprous oxide functional devices in optoelectronic fields and electronic devices.