Bowing parameter of zincblende In x Ga1−x N

Abstract: The zincblende In x Ga1−x N alloys are studied by numerical analysis based on first-principles calculations. A 64-atom supercell is used to model these alloys. Our results indicate that the ternary In x Ga1−x N alloys have an average band gap bowing parameter of 2.08eV. The simulation results also suggest that the composition-dependent bowing parameter of the ternary In x Ga1−x N alloys can be expressed by a third-order polynomial equation, b(x)=−4.7422 x 3 +6.9592 x 2 −2.3136 x +2.1301 (eV). [Copyright &y& Elsevier]