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

This study performs a comprehensive investigation on the electronic properties of the stacked layered Ga 2 O 3 /TeO 2 heterolayers for the first time. The results indicate all the investigated heterolayers exhibit high thermodynamic stability and type-II band alignment characteristic with high carrier mobility, thus offer a new strategy to overcome the p-type conducting issue of layered Ga 2 O 3 for high-performance photodetectors and transistors. • ML Ga 2 O 3 /TeO 2 heterolayer with low lattice mismatch ε of 1.58 % • Type-II band alignment forms in Ga 2 O 3 /TeO 2 heterolayer. • The hole mobility of AB stacked heterolayer can reach 11,850 cm 2 V -1 s −1. Layered Ga 2 O 3 with high electron mobility and wide bandgap have attracted extensive attention for the applications of optoelectronic and power devices. However, the absence of p-type conducting counterpart restricts its potential. Herein, we propose layered Ga 2 O 3 /TeO 2 heterolayers to overcome this issue. The structural, electronic properties and carrier mobility of layered Ga 2 O 3 /TeO 2 heterolayers are investigated by first-principles calculations. All the investigated heterolayers exhibit thermodynamic stability and type-II band alignment characteristic. Both exceptionally high electron and hole mobility are found in the constructed layered Ga 2 O 3 /TeO 2 heterolayers. For ML Ga 2 O 3 /TeO 2 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 Ga 2 O 3 . The current–voltage curve result of the ML Ga 2 O 3 /TeO 2 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 Ga 2 O 3 , and the proposed Ga 2 O 3 /TeO 2 heterolayers are favorable for high-response detectors and high-frequency power devices.