Total Energy and Electronic States of CdSe Nanoparticles

Victor Zavodinsky (Institute of Applied Mathematics, Khabarovsk Division, Khabarovsk, 680000, Russia)
Olga Gorkusha (Institute of Applied Mathematics, Khabarovsk Division, Khabarovsk, 680000, Russia)
Alexander Kuzmenko (South-West State University, Kursk, 305040, Russia)

Article ID: 4420


The authors fulfilled calculations of the total energy and electronic states of CdnSen nanoparticle:“wurzite”, “sphalerite” and “rock-salt” types of the structure. It was shown that at n ≤ 72 the “rock-salt” type is the most favorable energetically. However the extrapolation of the behavior of the energy per Cd-Se atomic pair shows that for n > 130 (corresponding to a size of about 2 nm), particles with a “wurtzite” structure can be more advantageous. Particles of the “wurtzite” and “rock-salt” types have an electronic structure with an energy gap. For particles with the “wurtzite”structure, the gap width decreases with increasing particle size: from 3.3 eV to 2.2 eV as the particle increases from 0.5 nm to 1.5 nm. For particles of the “rock-salt” type, the gap width grows slightly, remaining about 3 eV.“Sphalerite”-type particles have a metal-like electronic structure.


Nanoparticles; Cadmium selenide; Total energy; Energetic gap; Modeling with pseudopotentials

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