Band-Gap Bowing Parameter of the AlxGa1-xN Derived from Theoretical Simulation.

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  • Kuo Yen-Kuang
    Department of Physics, National Changhua University of Education, Changhua 50058, Taiwan, R.O.C.
  • Lin Wen-Wei
    Department of Physics, National Changhua University of Education, Changhua 50058, Taiwan, R.O.C.

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  • Band-Gap Bowing Parameter of the Al<sub><i>x</i></sub>Ga<sub>1-<i>x</i></sub>N Derived from Theoretical Simulation

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The band-gap energy and band-gap bowing parameter of the wurtzite AlGaN alloys are investigated numerically with the CASTEP simulation program. The simulation results suggest that the unstrained band-gap bowing parameter of the wurtzite AlGaN alloys is b = 0.353 ± 0.024 eV. The simulation results also show that the width of the AlxGa1-xN top valence band at the Γ point decreases when the aluminum composition increases and has a value of 7.331 eV for the GaN (x = 0) and 6.132 eV for the AlN (x = 1).

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