Size- and composition-dependent structure of ternary Cd-Te-Se nanoparticles

Authors: MUSTAFA KURBAN

Abstract: In this study, the geometrical, thermal, and energetic properties of zinc-blende CdTe_1-xSe_x (x = 0.25, 0.50, and 0.75) nanoparticles were investigated using the bond order potential based on the modern classical molecular dynamics (MD) method. All MD simulations were performed using LAMMPS. Some physical properties were investigated, such as compositional variations of Cd, Te, and Se atoms; order parameter; radial distribution function; coordination number; potential energy; and heat capacity (C_v). The simulation results were compared with the available experimental results. The obtained results revealed that an increase in the composition of Se atoms can provide contributions to stability, which is desirable to increase the efficiency of solar cells.

Keywords: Nanoparticles, radial distribution function, coordination number, heat capacity, molecular dynamics

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