Formation of core/shell-like ZnSe_1-xTe_x nanocrystals due to equilibrium surface segregation

Journal Article · Thu May 20 00:00:00 EDT 2010 · Appl. Phys. Lett.

DOI:https://doi.org/10.1063/1.3428659· OSTI ID:1064688

Pandey, Sumeet C. ^[1]; Mountziaris, T. J. ^[1]; Venkataraman, Dhandapani ^[1]; Maroudas, Dimitris ^[1]

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

We report results of equilibrium surface segregation in ZnSe_1-xTe_x nanocrystals based on a computational analysis of coupled compositional, structural, and volume relaxation of the nanocrystals that employs Monte Carlo and conjugate-gradient methods according to a first-principles-parameterized description of interatomic interactions. We have determined the equilibrium concentration distribution as a function of nanocrystal size and composition for nanocrystal morphologies that include faceted equilibrium crystal shapes. The results identify the nanoparticle size and composition ranges that allow for self-assembly of core/shell-like nanocrystal structures characterized by a Te-deficient core and a Te-rich shell.

• 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: 1064688
• Journal Information: Appl. Phys. Lett., Vol. 96; 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
• Publisher: American Institute of Physics (AIP)
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
solar (photovoltaic)
charge transport
materials and chemistry by design
synthesis (novel materials)
synthesis (self-assembly)