Systematic study on the incorporation effect of dilute Bismuth (Bi) in zinc blende (ZB) phase Indium Arsenide (InAs) is performed taking the full-potential linearized augmented plane wave (FPLAPW) basis sets, the Perdew-Burke-Ernzerh of generalized gradient approximation (PBEsol) exchange correlation (XC) functional, Modified Becke-Johnson (mBJ) potential in the density functional theory (DFT) computation and valence band anticrossing (VBAC) model. Comparatively larger atomic sized Bi impurity in InAs leads to increment in the lattice constant, non-linear reduction of bulk modulus, decrease the bandgap by 31.17 meV/Bi%, and increase the spin-orbit coupling splitting energy (${\Delta }_{SO}$) by 18.35 meV/Bi%. A consistent redshift in the optical spectra towards the > 3 μm region is observed for increasing Bi concentration, which makes InAs_1-xBi_x a suitable candidate for the atmospheric infrared transmission windows at 3–5 and 8–12 μm. A reasonably higher value of${\Delta }_{SO}$compared to the direct bandgap mitigate the Auger like non-radiative recombination losses in LASERs and Photodetectors. Computed thermoelectric properties like Seebeck coefficient and electrical conductivity reflects the superiority of Bi incorporation in InAs. Nevertheless, Bi impurity leads to reduction in carrier effective mass in InAs_1-xBi_x, which opens up the possibility to utilize it in High Electron Mobility Transistors (HEMTs) devices.

采用全电位线性增强平面波（FPLAPW）基组，广义梯度的Perdew-Burke-Ernzerh，系统研究了稀铋（Bi）在闪锌矿（ZB）相砷化铟（InAs）中的掺入效应近似 (PBEsol) 交换相关 (XC) 泛函、修正贝克-约翰逊 (mBJ) 势在密度泛函理论 (DFT) 计算和价带反交叉 (VBAC) 模型中。InAs中相对较大的原子尺寸Bi杂质导致晶格常数增加，体积模量非线性降低，带隙降低31.17 meV / Bi％，并增加自旋轨道耦合分裂能（${\Delta }_{秒哦}$) 18.35 meV/Bi%。随着 Bi 浓度的增加，观察到光谱向 > 3 μm 区域一致的红移，这使得 InAs _1-x Bi _x成为 3-5 和 8-12 μm 大气红外透射窗口的合适候选者。一个相当高的值${\Delta }_{秒哦}$与直接带隙相比，激光和光电探测器中的俄歇式非辐射复合损失减轻。计算的热电特性，如塞贝克系数和电导率，反映了在 InAs 中掺入 Bi 的优越性。然而，Bi 杂质导致 InAs _1-x Bi _x中载流子有效质量的降低，这开辟了将其用于高电子迁移率晶体管 (HEMT) 器件的可能性。