Investigation of optoelectronic and thermoelectric properties of InAsBi for LWIR applications: A first principles and k dot p study

Abstract

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 (ΔSO) 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 InAs1-xBix a suitable candidate for the atmospheric infrared transmission windows at 3–5 and 8–12 μm. A reasonably higher value ofΔSOcompared 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 InAs1-xBix, which opens up the possibility to utilize it in High Electron Mobility Transistors (HEMTs) devices.