Electronic Structure of Semiconductor Nanoparticles in One-Component and Mixed Systems

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Abstract

The distribution of electron density along the radius of nanoparticles in one- and two-component semiconductor systems at different temperatures and radii of nanoparticles has been obtained taking into account physicochemical processes on their surface. The influence of surface modification of In2O3 nanoparticles by CeO2 nanoclusters in changing the distribution of conduction electrons and the magnitude of the electrostatic field in the nanoparticle volume is demonstrated. The role of these distributions in various physical and chemical phenomena involving semiconductor nanoparticles is discussed.

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About the authors

K. S. Kurmangaleev

Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences

Author for correspondence.
Email: litrakh@gmail.com
Russian Federation, Moscow

V. L. Bodneva

Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences

Email: litrakh@gmail.com
Russian Federation, Moscow

V. S. Posvyansky

Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences

Email: litrakh@gmail.com
Russian Federation, Moscow

L. I. Trakhtenberg

Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences; Lomonosov Moscow State University

Email: litrakh@gmail.com
Russian Federation, Moscow; Moscow

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2. Fig. 1. Radial dependence of the conduction electron density nc (r) at different temperatures: solid curve - 550 K, dashed curve - 600 K and dot curve - 630 K, and nanoparticle radius R0 = 37 nm (a), and at different nanoparticle radii R0: solid curve - 17 nm, dashed curve - 27 nm, dot curve - 37 nm, and temperature T = 550 K (b). Insets show the electron density behaviour near the edge of the nanoparticle.

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3. Fig. 2. Spatial distribution of conduction electron density nc(r) in semiconducting spherical In2O3 nanoparticle: a - mixed system 3% CeO2 - 97% In2O3 at R0 = 17 nm (solid curve), 27 nm (dashed curve), 37 nm (dotted curve) and temperature T = 550 K; b - comparison of one-component (solid curve; see also Fig. 1a) and mixed two-component systems (dashed curve) at T = 550 K and R0 = 37 nm. Fig. 1a) and mixed two-component systems (dashed curve) at T = 550 K and R0 = 37 nm. Insets show the electron density behaviour near the nanoparticle edge.

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4. Fig. 3. Temperature dependence of the conduction electron concentration in the near-surface region of In2O3 nanoparticles in one- (1) and two-component 3% CeO2-97% In2O3 (2) systems.

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5. Fig. 4. Temperature dependence of the number of O- ions on the surface of In2O3 nanoparticle in one- (1) and two-component (2) systems at H2 = 0 concentration. The radius of the In2O3 nanoparticle is R0 = 37 nm.

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6. Fig. 5. Electric field strength inside In2O3 nanoparticles in single-component (a) and mixed (b) systems. Electric field inside the nanoparticles with different radii: point curve - 17 nm, dashed curve - 27 nm, solid curve - 37 nm. The temperature is 550 K.

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