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Origin of the Band Gap Reduction of In-Doped β-Ga2O3
Journal of Electronic Materials ( IF 2.2 ) Pub Date : 2021-04-16 , DOI: 10.1007/s11664-021-08899-4
Wei He , Zhaoxiong Wang , Tao Zheng , Liyun Wang , Shuwen Zheng

The structural and electronic properties of In-doped β-Ga2O3 are calculated by the GGA + U method based on density functional theory. 76 possible structural configurations of In-doped β-Ga2O3 with different In content are considered. The In atom prefers to replace the octahedral Ga atom and form the most stable structure of β-In2xGa2(1−x)O3. The band gap of β-In2xGa2(1−x)O3 is reduced linearly with the increase of In content x, which is related to the rising valence-band maximum (VBM) and the falling conduction-band minimum (CBM). An anatomical method on band gap variation is presented, and the volume deformation playing a key role on band gap reduction of β-In2xGa2(1−x)O3. Charge exchange and structural relaxation act as stabilizers on band gap reduction to reduce the internal strain and improve the stability of β-In2xGa2(1−x)O3.



中文翻译:

掺杂β-Ga2O3的带隙减小的起源

基于密度泛函理论,通过GGA + U法计算了In掺杂的β - Ga 2 O 3的结构和电子性质。考虑了76种可能的具有不同In含量的In掺杂β - Ga 2 O 3的结构构型。的In原子倾向于取代八面体Ga的原子,形成的最稳定的结构β -In 2 X2(1- X Ò 3。的带隙β -In 2 X2(1- X Ô 3随In含量x的增加而线性降低,这与价带最大值(VBM)和导带最小值(CBM)下降有关。上带隙变化的解剖方法被提出,且体积变形玩的带隙减少了关键的作用β -In 2 X2(1- X Ò 3。电荷交换和结构弛豫充当上带隙减少的稳定剂,以减少内部应变,提高的稳定性β -In 2 X2(1- X Ò 3

更新日期:2021-05-27
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