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-In_2xGa_2(1−x)O₃. The band gap of β-In_2xGa_2(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-In_2xGa_2(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-In_2xGa_2(1−x)O₃.

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 X}嘎_{2（1- X）} Ò ₃。的带隙β -In _{2 X}嘎_{2（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 X}嘎_{2（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 X}嘎_{2（1- X）} Ò ₃。