First principles investigation of photoelectric properties of Ga2O3 Doped with group IV elements (Si,Ge,Sn)

As a new-generation wide-bandgap semiconductor material that has attracted much attention in recent years, gallium oxide (Ga2O3) usually needs to be doped to control the carriers for improving its optoelectronic properties. Although the n-type doping of Ga2O3 has been realized by using group IV elements as dopants, comparative studies on the effects of different impurity elements on the photoelectrical properties of Ga2O3 are still lacking. Therefore, we conducted a systematic comparative study on the doping of silicon, germanium and tin in Ga2O3. The lattice distortion, electron local function, formation energy, the density of state, absorption spectrum, mobility, non-radiative capture rate and transmission spectrum of nanodevices and so on are calculated in this manuscript. In brief, among silicon, germanium and tin elements, germanium doping Ga2O3 has the smallest lattice distortion, the largest mobility, the largest conductivity, the smallest capture rate of electrons, and a relatively small absorption edge blue shift. Therefore, germanium doping is more suitable for the application of Ga2O3 in photoelectrical field. Our work also provides certain guidance and theoretical support for subsequent researchers in the selection of Ga2O3 dopants.

Automated summary

Gallium oxide (Ga2O3), as a new-generation wide-bandgap semiconductor material, requires doping to control carriers and improve its optoelectronic properties. This study systematically compares the effects of silicon, germanium, and tin doping on the photoelectrical properties of Ga2O3. The results show that germanium doping has the least lattice distortion, highest mobility, highest conductivity, lowest capture rate of electrons, and relatively small absorption edge blue shift. Therefore, germanium doping is more suitable for the application of Ga2O3 in the photoelectrical field. This work provides guidance and theoretical support for future researchers in the selection of Ga2O3 dopants.