Electronic Structure of Quaternary In1-x-yScxYyN Materials

M.J. Winiarski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław, Poland

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Structural and electronic properties of quaternary alloys of indium and rare earth element (Sc, Y) nitrides have been studied by ab initio calculations. Equilibrium structures were obtained within the generalized gradient approximation, whereas fully relativistic band structures were calculated with the use of the modified Becke-Johnson potential. The introduction of rare earth ions into the InN host material leads to an increase of a unit cell volume. The codoping with Sc and Y is expected to minimize the lattice mismatch in the quaternary systems. A relatively wide range of band gaps provided by In1-x-yScxYyN, from 0.7 up to 2.4 eV, may be desired in some optoelectronic devices. The rapid increase of the band gap in such quaternary nitrides is related to the strong chemical pressure caused by big ionic radii of scandium and yttrium.

DOI:10.12693/APhysPolA.140.463 topics: electronic structure, DFT, nitride alloys