采用第一性原理的平面波超软赝势方法,对β-Ga2O3掺Al的AlxGa2-xO3(x=0,0.5,1,1.5,2)合金进行结构优化、电子态密度和能带特性的研究。结果显示,Alx Ga2-x O3为间接宽能隙材料,能隙是由导带底Ga 4s态和价带顶 O 2p 态共同决定,其弯曲系数分别为0.452 eV(直接)和0.373 eV(间接)。当增大Al的掺杂量,Alx Ga2-x O3的体积变小,总能量升高,能隙逐渐增大,这与实验结果相一致。
First-principles plan-wave pseudopotential method was used to calculate the optimized parameters,e-lectron density of states and energy band properties of Ga2-xAlxO3(x=0,0.5,1,1.5,2)alloys by doping Al in-toβ-Ga2 O3 .It was found thatβ-Ga2-x Alx O3 was indirect wide-bandgap material,the bowing parameter was 0.452 eV for direct bandgap and 0.373 eV for indirect bandgap.The bandgap ofβ-Ga2-xAlxO3 was determined by O2p state of valence band maximum and Ga4s state of conduction band minimum.When the increase in Al concentration of Ga2-x Alx O3 ,the volumes decreased,the total energies and the bandgap increased,which was consistent with the experimental results.
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