摘要：A theoretical study of InNBi alloy by using density functional theory is presented. The results show non-linear dependence of the lattice parameters and bulk modulus on Bi composition. The formation energy and thermodynamic stability analysis indicate that the InNBi alloy possesses a stable phase over a wide range of intermediate compositions at a normal growth temperature. The bandgap of InNBi alloy in Wurtzite (WZ) phase closes for Bi composition higher than 1.5625% while that in zinc-blende (ZB) phase decreases significantly at around 356 meV/%Bi. The Bi centered ZB InNBi alloy presents a change from a direct bandgap to an indirect bandgap up to 1.5625% Bi and then an oscillates between indirect bandgap and semi-metallic for 1.5625% to 25% Bi and finally to metallic for higher Bi compositions. For the same Bi composition, its presence in cluster or uniform distribution has a salient effect on band structures and can convert between direct and indirect bandgap or open the bandgap from the metallic gap. These interesting electronic properties enable III-nitride closing the bandgap and make this material a good candidate for future photonic device applications in the mid-infrared to THz energy regime.
