Theory of Surface Segregation in Ternary Semiconductor Quantum Dots

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.3559939· OSTI ID:1065932

Pandey, Sumeet C. ^[1]; Sfyris, Georgios I. ^[1]; Maroudas, Dimitrios ^[1]

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1. Univ. of Massachusetts, Amherst, MA (United States)

We present a phenomenological species transport theory for surface segregation of constituent and dopant atoms in ternary semiconductor quantum dots. The theory employs continuum elasticity to describe species-surface interactions and is used to fit atomistic simulation results according to a first-principles-based force-field parameterization. The theory predicts equilibrium concentration profiles in the form of Maxwellian atmospheres near nanocrystal surfaces. The theory is accurate in the dilute limit and it is validated by fitting results of Monte Carlo simulations of compositional relaxation in In_xGa_1-xAs and ZnSe_1-xTe_x nanocrystals for various representative sizes (diameters≤5.7 nm) and compositions (x≤0.2).

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Polymer-Based Materials for Harvesting Solar Energy (PHaSE)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: SC0001087
• OSTI ID: 1065932
• Journal Information: Applied Physics Letters, Vol. 98; Related Information: PHaSE partners with University of Massachusetts, Amherst (lead) and Lowell; Oak Ridge National Laboratory; Pennsylvania State University; Renssalaer Polytechnic Institute; University of Pittsburgh
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
solar (photovoltaic)
charge transport
materials and chemistry by design
synthesis (novel materials)
synthesis (self-assembly)