Physical Review Letters · 2003 · 120 citations · 18 references
Natural SciencesMaterials SciencePhysicsElectronic MaterialsOptoelectronicsSemiconductor MaterialsAb Initio MethodsOptical Properties Of SemiconductorsOptical Properties Of SolidsOptoelectronic MaterialsSemiconductor Crystal GrowthX-ray CrystallographyAb Initio CalculationsAb Initio SimulationsMolecular Beam EpitaxyNearest-neighbor CoordinationOptical PropertiesOptoelectronic PropertiesShort-range OrderX-ray Absorption Spectroscopy
Ga(1-x)In(x)N(y)As(1-y) is a promising material system for the fabrication of inexpensive "last-mile" optoelectronic components. However, details of its atomic arrangement and the relationship to observed optical properties is not fully known. Particularly, a blueshift of emission wavelength is observed after annealing. In this work, we use x-ray absorption fine structure to study the chemical environment around N atoms in the material before and after annealing. We find that as-grown molecular beam epitaxy material consists of a nearly random distribution of atoms, while postannealed material shows segregation of In toward N. Ab initio simulations show that this short-range ordering creates a more thermodynamically stable alloy and is responsible for blueshifting the emission.
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<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations
Natural Sciences, Chemistry, Physics +17