First principles study on the structures and properties of SnO-ZnO alloys under high pressure

SnxZn1-xO alloys are potential candidates to be widely used in photoelectric solar energy conversion, gas sensors and other fields. However, their crystal structures and physical properties have not been systematically studied, which hinders their in-depth investigation. Herein, we used USPEX software package to search for the crystal structures of & nbsp;SnxZn1-xO alloys in the pressure range of 0-60 GPa. A new ground state structure of SnZnO2 (Cmcm) and several other metastable structures of & nbsp;SnxZn1-xO were predicted. Our studies showed that pressure can be an effective method to promote the formation of stable SnO-ZnO alloys. The dynamic and mechanical stabilities of the predicted crystal structures were established by calculating the phonon spectra and elastic properties of the crystals. Finally, the electronic structures and optical properties of & nbsp;SnxZn1-xO system were investigated using the first-principles calculations. The optical absorption coefficient of SnZnO2 as a function of pressure was calcu-lated, and the results showed that the absorption peaks move to higher energy as the pressure increases.

Automated summary

This study systematically investigated the crystal structures of SnxZn1-xO alloys and predicted a new ground state structure and several metastable structures. The results showed that pressure can promote the formation of stable SnO-ZnO alloys. The electronic structures and optical properties of the SnxZn1-xO system were also studied, revealing that the absorption peaks shift to higher energy with increasing pressure.