A cluster expansion method combined with Density Functional Theory is used to derive structural properties of quaternary AlGaInN and binary GeSn alloys. The energy gaps for both systems are calculated including quasiparticle effects within the framework of the computationally inexpensive and parameter free DFT-1/2 method. The model developed is able to treat the complexity of semiconductor alloys, which have important application in heterostructures, band gap engineering and lattice constant matching. The transition energy of the effective electronic bands is calculated including statistical disored and compared to spectroscopic measurements. The range of the tunable energy gap of cubic and hexagonal AlGaInN alloys lattice matched to GaN is calculated, together with the direct-indirect gap transition region in the cubic alloy. We also discuss trends for phase separation of GeSn alloys and do not observe any significant indication of decomposition in the binodal-spinodal composition range. It is shown that the oscillator strength of the optical transition in the alloy is considerably higher than that of pure Ge. Results are contextualized in light of applications of AlGaInN alloys for ultraviolet and GeSn alloys for mid-infrared photoemission. Differences and similarities between our model and other calculations in the existing literature are also elucidated.
| Identifer | oai:union.ndltd.org:IBICT/oai:agregador.ibict.br.BDTD_ITA:oai:ita.br:3388 |
| Date | 17 December 2015 |
| Creators | Felipe Lopes de Freitas |
| Contributors | Marcelo Marques |
| Publisher | Instituto Tecnológico de Aeronáutica |
| Source Sets | IBICT Brazilian ETDs |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, info:eu-repo/semantics/masterThesis |
| Format | application/pdf |
| Source | reponame:Biblioteca Digital de Teses e Dissertações do ITA, instname:Instituto Tecnológico de Aeronáutica, instacron:ITA |
| Rights | info:eu-repo/semantics/openAccess |
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