First-principles study on composition-dependent properties of quaternary InP1-x-yNxBiy alloys

摘要

The content of bismuth and nitrogen can strongly affect the physical properties of III-V semiconductors and have a decisive impact on their performance in applications. Using first-principles calculations, we systematically study the geometry, electronic and optical properties of InP1-x-yNxBiy aligned in special quasirandom structures (SQS). The incorporation of a small amount of N and Bi can effectively tune the band gap of pristine InP. For the same number of P atoms being substituted, co-doping mode reduced the bond length disparity and the corresponding formation energy was also smaller than that of only nitrogen doped. Since the bismuth doped increases spin-orbit splitting energy (Delta(SO)), the Auger recombination and intervalence band absorption (IVBA) processes are found to be suppressed for quaternary InP0.889N0.037Bi0.074(4.40 mu m), InP0.81.5N0.074Bi0.074 (12.04 mu m) and InP0.815N0.111Bi0.037 (9.12 mu m) alloys, which provides new feasibility in the future mid-wavelength infrared and long-wavelength infrared (MWIR/LWIR) device applications.