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Calculated strain dependence of relative valence band ordering of (green curve) and (blue curve) versus the (flat red curve) band. The black dotted and dashed curves are the deduced crystal-splitting and spin-orbital splitting .
(a) The direct bandgap shifts in and (b) direct bandgap together with indirect bandgap shifts of under strain. The full and hollow cubes denote the direct and indirect bandgap shifts under biaxial strain. The full and hollow circles denote the direct and indirect bandgap shifts under uniaxial strain and the hollow and inverse triangles denote the bandgap shifts in AlN epilayers under different substrate (Ref. 2) and different temperature (Refs. 5 and 26).
The uppermost valence band and undermost conduction band under different strain from −2% to 2%. Under compression to −2%, the point is lower than the point by about 0.12 eV.
Calculated lattice constants, (Å), bandgap (eV), elastic constants (GPa), and bulk modulus (GPa) for - and . The results (denoted as present) are compared to experimental values and other calculation.
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