The substitutional semiconductor obtained by doping \({\text{In}}_{2} {\text{O}}_{3}\) with aluminum metal has potential applications in high-quality gas sensors and nanoelectronic devices. The structural and electrooptical properties of new \(\left( {{\text{In}}_{1 - x} {\text{Al}}_{x} } \right)_{2} {\text{O}}_{3}\) alloys with compositions corresponding to x = 0, 0.25, 0.75, and 1 are theoretically calculated herein by using density functional theory (DFT). The exchange correlation functional is treated with the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA) to study the effect of the composition on the structural parameters of \(\left( {{\text{In}}_{1 - x} {\text{Al}}_{x} } \right)_{2} {\text{O}}_{3}\). Additional treatment with the accurate Tran–Blaha modified Becke–Johnson (TB-mBJ) scheme is applied to improve the electronic band structure and optical constants of the compositions. The influence of alloying with Al on the structural parameters, energy bandgap, and electron effective mass is investigated. The direct bandgap of the \(\left( {{\text{In}}_{1 - x} {\text{Al}}_{x} } \right)_{2} {\text{O}}_{3}\) alloys increases with increasing Al percentage in the studied compositions. In addition, the influence of pressure on the lattice parameters is also studied. Their linear optical parameters are evaluated in the range of 0–40 eV. The optical results show an improvement in the optical transparency of the studied alloys in the infrared and visible ranges as the Al content \(x\) is increased. This suggests that such new \(\left( {{\text{In}}_{1 - x} {\text{Al}}_{x} } \right)_{2} {\text{O}}_{3}\) ternary alloys could be promising candidate transparent materials for use in optoelectronic applications.

通过用铝金属掺杂\（{{text {In}} _ {2} {\ text {O}} _ {3} \）获得的替代半导体在高质量气体传感器和纳米电子器件中具有潜在的应用。新\（\ left（{{\ text {In}} _ {1- -x} {\ text {Al}} _ {x}} \ right）_ {2} {\ text {O 通过使用密度泛函理论（DFT）从理论上计算出组成分别对应于x = 0、0.25、0.75和1的}} _ {3} \）合金。用Perdew-Burke-Ernzerhof（PBE）广义梯度逼近（GGA）处理交换相关函数，以研究成分对\（\ left（{{\ text {In}} __ {1 -x} {\ text {Al}} _ {x}} \ right）_ {2} {\ text {O}} _ {3} \）。采用精确的Tran–Blaha改良的Becke–Johnson（TB-mBJ）方案进行的附加处理可改善组合物的电子能带结构和光学常数。研究了与Al合金化对结构参数，能带隙和电子有效质量的影响。\（\ left（{{\ text {In}} _ {1-x} {\ text {Al}} _ {x}} \ right）_ {2} {\ text {O}}的直接带隙在所研究的组成中，_ {3} \）合金随Al百分比的增加而增加。此外，还研究了压力对晶格参数的影响。在0–40 eV范围内评估了它们的线性光学参数。光学结果表明，随着Al含量\（x \）的变化，研究的合金在红外和可见光范围内的光学透明性都有所提高。增加。这表明这样的新\（\ left（{{\ text {In}} _ {1-x} {\ text {Al}} _ {x}} \ right）_ {2} {\ text {O}} _ {3} \）三元合金可能是有前途的候选透明材料，可用于光电应用。