Molecular Dynamics Study of the Thermal Entropy in Mixed Zinc Chalcogenides

Jug, Karl; Nair, Nisanth N.; Gloriozov, I. P.

doi:10.1021/jp0571527

J. Phys. Chem. B

2006

DOI: 10.1021/jp0571527

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Molecular Dynamics Study of the Thermal Entropy in Mixed Zinc Chalcogenides

Karl Jug

Nisanth N. Nair

I. P. Gloriozov

Abstract: Molecular dynamics (MD) calculations were performed to determine the vibrational contribution to the entropy of mixing and its importance for the mixing of ZnO/ZnS and ZnS/Zn3P2. These systems were modeled by cyclic clusters Zn48O48, Zn32S32, and Zn48P32. The mixed cyclic clusters considered were Zn48O47S, Zn32S31O, Zn33S30P2, and Zn47S2P30. For each of the clusters, the entropy was calculated in the range of the experimental temperature of the mixing process. The convergence of the entropy with respect to the… Show more

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“…30 Corresponding theoretical work drew the same conclusion. 31,32 On the basis of the above consideration, we think the peak at 517 nm may mainly result from the oxygen-vacancies or surfacestates related emission from ZnO. It is worth noting that compared with that of Zn 3 P 2 NW without the ZnO shell (Figure 1d), the PL intensity of the Zn 3 P 2 NW core covered with ZnO nanocrystalline shell is markedly weaker.…”

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Novel Type-II Zn₃P₂/ZnO Core/Shell Nanowires: Synthesis, Characteristic, and Photoluminescence Properties

Sun

et al. 2011

Crystal Growth & Design

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A s an important class of nanoscale building blocks, coaxial core/shell nanowires (NWs) have substantial potential for novel nanodevice applications. 1À10 A coaxial heterostructure NW enables carrier extraction across the radius of the NW, while it permits high optical absorption and large current injection along the axial length of the NW. 4,8,11 Physical properties of a semiconductor heterostructure primarily depend on the relative alignment of the conduction and valence bandedges of the materials involved. According to the band alignment, heterostructures are typically classified into two types: type-I and type-II. For a type-I heterostructure, the conduction band minimum (CBM) and valence band maximum (VBM) of the semiconductor with narrower bandgap are placed in between those of the other, and both the electrons and holes mainly reside in the narrower bandgap semiconductor. Type-I heterostructures have the advantage in making light emitting devices where higher luminescence efficiency is desirable. 12À14 For type-II heterostructures, both the VBM and CBM in one semiconductor are lower in energy than their counterparts in the other, and the electrons and holes are spatially separated. In other words, the electrons will reside mainly in one semiconductor while the holes are in the other. This will decrease the recombination rate of electrons and holes and increase the minority carrier lifetime. 12À15 This property is advantageous for photovoltaic device applications.To date, various methods, such as metal organic chemical vapor deposition (MOCVD), 1,4,6À8 metal organic vapor phase epitaxy, 11 electrochemical deposition, 2,13 atomic layer deposition, 9 pulsed laser deposition, 5 molecular beam epitaxy, 16 etc., have been employed to synthesize core/shell and core/multishell NW heterostructures. These approaches open new opportunities of incorporating

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