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

Mustafa Kurban

doi:10.3906/fiz-1803-28

Abstract

In this study, the geometrical, thermal, and energetic properties of zinc-blende CdTe 1-x Se 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.

Highlights

Nanoparticles (NPs) have been the subject of many applications including energy, electronics, biomedicine, and optical fields due to their excellent size- and shape-dependent properties differing based on their bulk materials
Cd-based compounds such as CdTe, CdSe, CdZnTe, and CdTeSe are used in detectors, transistors, solar cells, and optoelectronic devices [4,5,6,7,8]
Ternary alloy CdTe 1−x Se x compounds have received a great deal of attention when compared with binary CdTe and CdSe and ternary CdZnTe compounds for the following reason: CdTe 1−x Se x ternary alloys meet the requirements of solar cells, photoconductors, and thin-film transistors because their absorption spectra can be adjusted from the blue to the red regions [9]

Summary

Introduction

Nanoparticles (NPs) have been the subject of many applications including energy, electronics, biomedicine, and optical fields due to their excellent size- and shape-dependent properties differing based on their bulk materials. Cd-based compounds such as CdTe, CdSe, CdZnTe, and CdTeSe are used in detectors, transistors, solar cells, and optoelectronic devices [4,5,6,7,8]. CdTeSe has the near-unity (0.98) segregation coefficient of Se, and it is distributed uniformly in the CdTe matrix [13] This provides a considerable increase in the yield of detector-grade material [14]. The major aim of the present study was to probe the compositional variations of Cd, Te, and Se atoms together with the order parameter (R) , radial distribution function (RDF), coordination number, potential energy, and heat capacity (Cv) of zinc-blende CdTe 1−x Se x NPs. 2. The generated views of the modeled CdTe 0.50 Se 0.50 NPs (Cd is gray, Te is orange, and Se is red)

Results and discussion

9.36 Cd Te Se

Conclusion