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Tunable optoelectronic and ferroelectric properties in Sc-based III-nitrides

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arxiv 1303.3745 v1 pith:YFVER7RO submitted 2013-03-15 cond-mat.mtrl-sci

Tunable optoelectronic and ferroelectric properties in Sc-based III-nitrides

Siyuan Zhang , David Holec , Wai Y. Fu , Colin J. Humphreys , Michelle A. Moram This is my paper
classification cond-mat.mtrl-sci
keywords scxga1-xnbandferroelectricgapsintroducessc-basedscxal1-xnstrain
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Sc-based III-nitride alloys were studied using Density Functional Theory with special quasi-random structures and were found to retain wide band gaps which stay direct up to x = 0.125 (ScxAl1-xN) and x = 0.375 (ScxGa1-xN). Epitaxial strain stabilization prevents spinodal decomposition up to x = 0.3 (ScxAl1-xN on GaN) and x = 0.24 (ScxGa1-xN on GaN), with critical thicknesses for strain relaxation ranging from 3 nm to near-infinity. The increase in Sc content introduces compressive in-plane stress with respect to AlN and GaN, and leads to composition- and stress-tunable band gaps and polarization, and ultimately introduces ferroelectric functionality in ScxGa1-xN at x = 0.625.

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