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Title: Theory of Surface Segregation in Ternary Semiconductor Quantum Dots

Abstract

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 InxGa1-xAs and ZnSe1-xTex nanocrystals for various representative sizes (diameters≤5.7 nm) and compositions (x≤0.2).

Authors:
 [1];  [1];  [1]
  1. Univ. of Massachusetts, Amherst, MA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Polymer-Based Materials for Harvesting Solar Energy (PHaSE)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1065932
DOE Contract Number:  
SC0001087
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 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
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; solar (photovoltaic), charge transport, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly)

Citation Formats

Pandey, Sumeet C., Sfyris, Georgios I., and Maroudas, Dimitrios. Theory of Surface Segregation in Ternary Semiconductor Quantum Dots. United States: N. p., 2011. Web. doi:10.1063/1.3559939.
Pandey, Sumeet C., Sfyris, Georgios I., & Maroudas, Dimitrios. Theory of Surface Segregation in Ternary Semiconductor Quantum Dots. United States. https://doi.org/10.1063/1.3559939
Pandey, Sumeet C., Sfyris, Georgios I., and Maroudas, Dimitrios. 2011. "Theory of Surface Segregation in Ternary Semiconductor Quantum Dots". United States. https://doi.org/10.1063/1.3559939.
@article{osti_1065932,
title = {Theory of Surface Segregation in Ternary Semiconductor Quantum Dots},
author = {Pandey, Sumeet C. and Sfyris, Georgios I. and Maroudas, Dimitrios},
abstractNote = {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 InxGa1-xAs and ZnSe1-xTex nanocrystals for various representative sizes (diameters≤5.7 nm) and compositions (x≤0.2).},
doi = {10.1063/1.3559939},
url = {https://www.osti.gov/biblio/1065932}, journal = {Applied Physics Letters},
number = ,
volume = 98,
place = {United States},
year = {Sat Jan 01 00:00:00 EST 2011},
month = {Sat Jan 01 00:00:00 EST 2011}
}