Abstract
The generalized gradient approximation plus U parameter method is adopted to study the structural and electronic properties of β-(AlxGa1-x)2O3. The results show that the bond length, volume and lattice parameters of β-(AlxGa1-x)2O3 monotonically decrease with increasing Al component. β-Ga2O3 has a direct band gap of 4.703 eV while β-Al2O3 possesses an indirect band gap of 7.278 eV. After fitting the predicted theoretical band gap data in this work, the acquired bowing parameters for the direct and indirect band gap energies are 2.17eV and 1.92eV, respectively. Besides, the transition from the direct to indirect band gap of β-(AlxGa1-x)2O3 occurs when the Al component is 0.33. As the Al component increases, the conduction band minimum (CBM) shifts toward the higher energy and the valence band maximum (VBM) moves to the lower energy, resulting in the enlargement of the band gap energy of β-(AlxGa1-x)2O3. The decline of the VBM is on account of the enhanced total p−p coupling interaction and the weakened pO−2p−dGa−3d coupling interaction. However, the rise of the CBM is owing to the enhanced total s−s coupling interaction.
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