Study of the optoelectronic properties of HfxSi1-xO2 alloys

In this work, we studied the dynamic stability, structural, electronic, and thermoelectric properties of HfxSi1-xO2-type alloys using the line arised augmented plane wave method with a total potential (FP-LAPW) within the framework of density functional theory (DFT) implemented in the Wien2k code. The exchange and correlation potential was treated using different approximations such as GGA. The electronic results we obtained showed that HfSi3O8 has a semiconductor character with a direct gap equal to 3.909 eV, using the GGA approximation. For the HfSiO4 and Hf3SiO8 compounds, the results of the band structure study show that both compounds are indirect gap semiconductors with predicted values of 7.2 eV and 5.2 eV for HfSiO4 and Hf3SiO8, respectively. The thermoelectric properties and dynamic stability obtained indicate that these compounds are very rigid, non-deformable and highly ordered.