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RESEARCH PRODUCT
An ab initio study of the polytypism in InP
Andrés CantareroLuis C. O. Dacalsubject
MultidisciplinaryValence (chemistry)Materials scienceCondensed matter physicsBand gapmedia_common.quotation_subjectStackingAb initioSemiconductor nanostructures02 engineering and technology021001 nanoscience & nanotechnology01 natural sciencesAsymmetryArticle0103 physical sciences010306 general physics0210 nano-technologyQuantum wellmedia_commonWurtzite crystal structuredescription
AbstractThe existence of polytypism in semiconductor nanostructures gives rise to the appearance of stacking faults which many times can be treated as quantum wells. In some cases, despite of a careful growth, the polytypism can be hardly avoided. In this work, we perform an ab initio study of zincblende stacking faults in a wurtzite InP system, using the supercell approach and taking the limit of low density of narrow stacking faults regions. Our results confirm the type II band alignment between the phases, producing a reliable qualitative description of the band gap evolution along the growth axis. These results show an spacial asymmetry in the zincblende quantum wells, that is expected due to the fact that the wurtzite stacking sequence (ABAB) is part of the zincblende one (ABCABC), but with an unexpected asymmetry between the valence and the conduction bands. We also present results for the complex dielectric function, clearly showing the influence of the stacking on the homostructure values and surprisingly proving that the correspondent bulk results can be used to reproduce the polytypism even in the limit we considered.
year | journal | country | edition | language |
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2016-09-26 | Scientific Reports |