First-principles calculation for bowing parameter of wurtzite AlxGa1-xN
Source abstract
Abstract
Numerical calculation based on first-principles is applied to study the structural characteristics and the band-energy properties of wurtzite AlxGa1-xN. The lattice constants obtained from the equilibrium energy are larger than those obtained from the Vegard’s law. The deviation parameter is 0.040±0.005 A for the a lattice constant and 0.125±0.009 A for the c lattice constant. The band gap energy is overestimated with the Vegard’s law. The bowing parameter of direct (indirect) band gap energy of 0.752±0.069 eV (0.889±0.057 eV) is obtained with the equilibrium lattice constants, and 0.352±0.046 eV (0.271±0.056 eV) is obtained with the lattice constants derived from the Vegard’s law.
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Research context
OpenAlex topics: GaN-based semiconductor devices and materials · Ga2O3 and related materials · Semiconductor materials and devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (32)
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