First-Principles Study on the Electronic Properties of Layered Ga2o3/Teo2 Heterolayers for High-Performance Electronic Devices

Abstract

Layered Ga2O3 with ultra-high electron mobility and wide bandgap has attracted extensive attention. However, the bottleneck of p-type conducting restricts its potential. Here, we investigate the structural, electronic and carrier mobility properties of stacked layered Ga2O3/TeO2 heterolayers on the basis of first-principles calculations. All the investigated heterolayers exhibit high thermodynamic stability and type-II band alignment characteristic. The built-in electric field direction depends on the stacking pattern, which points from layered Ga2O3 to ML (monolayer) TeO2 for AB stacking pattern and reverses for AAꞌ stacking pattern. Both exceptionally high electron and hole mobility are found in layered Ga2O3/TeO2 heterolayers with AB stacking pattern. For BL (bilayer) Ga2O3/TeO2 heterolayer, the μn and μp along a direction are 16977 and 46585 cm2V-1s-1, respectively, and the corresponding mobility along b direction are 19510 and 49870 cm2V-1s-1, respectively. The current-voltage (I-V) curve result of the transistors based on ML Ga2O3/TeO2 heterolayer channel further confirms the enhanced conducting property. All these results indicate that the layered Ga2O3 based heterolayers integrating with ML TeO2 have excellent performance, especially for high-performance photodetectors and transistors. More importantly, our study applies a new strategy to overcome the p-type conducting issue of layered Ga2O3, thus favorable for high-performance photodetectors and transistors.

Keywords: Ga2O3/TeO2 heterolayer, high carrier mobility, First-principles calculation, type-II band alignment