First-principles study on the electronic properties of layered Ga2O3/TeO2 heterolayers for high-performance electronic devices

Layered Ga2O3 with high electron mobility and wide bandgap have attracted extensive attention for the appli-cations of optoelectronic and power devices. However, the absence of p-type conducting counterpart restricts its potential. Herein, we propose layered Ga2O3/TeO2 heterolayers to overcome this issue. The structural, electronic properties and carrier mobility of layered Ga2O3/TeO2 heterolayers are investigated by first-principles calcula-tions. All the investigated heterolayers exhibit thermodynamic stability and type-II band alignment character-istic. Both exceptionally high electron and hole mobility are found in the constructed layered Ga2O3/TeO2 heterolayers. For ML Ga2O3/TeO2 heterolayer with AB stacking pattern, the calculated electron and hole mobility can reach 9501 and 11,850 cm(2)V(-1)s(- 1), respectively, which are much superior than pristine ML Ga2O3. The current-voltage curve result of the ML Ga2O3/TeO2 heterolayer channel-based transistor further confirms the enhanced conducting property. Our study applies a new strategy to overcome the p-type conducting issue of layered Ga2O3, and the proposed Ga2O3/TeO(2)heterolayers are favorable for high-response detectors and high -frequency power devices.

Automated summary

In this study, layered Ga2O3/TeO2 heterolayers were proposed to overcome the p-type conducting issue of layered Ga2O3. First-principles calculations were conducted to investigate their structural, electronic properties, and carrier mobility. The constructed heterolayers showed thermodynamic stability and type-II band alignment characteristic. Exceptionally high electron and hole mobilities were found in the heterolayers, and the ML Ga2O3/TeO2 heterolayer with AB stacking pattern exhibited significantly improved conductivity compared to pristine ML Ga2O3. The proposed Ga2O3/TeO(2) heterolayers are favorable for high-response detectors and high-frequency power devices.