Compositional Effects on the Electronic Structure of ZnSe(1-x)S(x) Ternary Quantum Dots

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

DOI:https://doi.org/10.1063/1.3633354· OSTI ID:1065931

Pandey, Sumeet C. ^[1]; Mountziaris, T. J. ^[1]; Maroudas, Dimitrios ^[1]

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

We report first-principles density functional theory calculations of the electronic structure of ZnSe_1-xS_x ternary quantum dots (TQDs) and the impact of composition and compositional distribution on the electron density distribution, electronic density of states, and band gap. We find that the band gaps for ZnSe/ZnS core/shell TQDs are nearly independent of the number of S atoms in the shell, whereas the presence of S in the core of alloyed TQDs modifies the electronic energy levels significantly. Our results imply that distribution of S atoms can be used to achieve quantum confinement in different regions of the TQDs.

• 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: 1065931
• Journal Information: Applied Physics Letters, Vol. 99; 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)